flucetosulfuron_CONF101_water

Title:	flucetosulfuron_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425560
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22FN5O8S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
flucetosulfuron_CONF101_water
S	1.950539	-1.701279	1.327790
F	3.681443	1.547929	1.589510
O	1.078133	2.152852	-0.725984
O	2.015384	-0.765962	2.435383
O	2.430720	-3.053256	1.518222
O	-1.628467	2.020026	-3.035429
O	-0.156996	0.407470	-1.375706
O	0.565250	-3.084959	-0.880185
O	-2.612419	0.979548	2.691903
O	-5.546906	-0.179211	-0.710319
N	3.218673	0.727780	-1.620483
N	0.341058	-1.727771	0.926051
N	-1.465648	-2.194053	-0.453167
N	-2.016494	-0.603069	1.151189
N	-3.506593	-1.202268	-0.578274
C	1.794079	1.337279	0.192110
C	2.607467	0.288042	-0.532387
C	2.709304	2.308618	0.946962
C	2.756166	-1.034769	-0.107531
C	1.973667	3.143006	1.962383
C	3.554552	-1.900468	-0.841855
C	4.186607	-1.421429	-1.972881
C	3.980616	-0.099910	-2.322646
C	0.126772	1.572264	-1.455011
C	-0.131549	-2.374825	-0.185601
C	-0.506112	2.562052	-2.406698
C	-2.358413	-1.283348	0.068891
C	-2.792964	2.087633	-2.237501
C	-2.909248	0.262857	1.620323
C	-4.385140	-0.333594	-0.098309
C	-4.144860	0.447973	1.025946
C	-1.320435	0.848419	3.275618
C	-5.822038	-0.942032	-1.883427
H	1.087122	0.888316	0.889131
H	3.221666	2.941779	0.219120
H	1.187008	3.725474	1.484154
H	1.517728	2.520006	2.733715
H	2.652887	3.844475	2.445608
H	3.687364	-2.929930	-0.543832
H	4.818237	-2.061126	-2.571138
H	-0.310822	-1.095588	1.414841
H	4.452756	0.314305	-3.204546
H	0.237232	2.803238	-3.173047
H	-0.726532	3.495772	-1.874606
H	-3.132147	3.120540	-2.108482
H	-3.576291	1.527837	-2.747482
H	-2.647538	1.656061	-1.242470
H	-4.867749	1.155341	1.404496
H	-1.127249	-0.167890	3.618402
H	-0.539181	1.162224	2.581764
H	-1.311760	1.517535	4.131100
H	-5.852203	-2.010092	-1.670955
H	-6.802653	-0.616914	-2.218982
H	-5.093723	-0.752719	-2.671536
H	-1.786716	-2.675750	-1.282459

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C19	1.775786
S1	N12	1.659074
S1	O4	1.451132
S1	O5	1.447301
F2	C18	1.391607
O3	C16	1.421490
O3	C24	1.331785
O6	C28	1.413263
O6	C26	1.395986
O7	C24	1.201482
O8	C25	1.213370
O9	C32	1.423777
O9	C29	1.322890
O10	C33	1.426105
O10	C30	1.322154
N11	C23	1.326145
N11	C17	1.323214
N12	C25	1.370331
N12	H41	1.031270
N13	C27	1.378027
N13	C25	1.372622
N13	H55	1.011356
N14	C29	1.329257
N14	C27	1.323275
N15	C30	1.325445
N15	C27	1.320498
C16	C18	1.533277
C16	C17	1.512413
C16	H34	1.089584
C17	C19	1.397298
C18	C20	1.506136
C18	H35	1.092319
C19	C21	1.387835
C20	H37	1.091312
C20	H38	1.089452
C20	H36	1.089405
C21	C22	1.381373
C21	H39	1.079930
C22	C23	1.382454
C22	H40	1.079852
C23	H42	1.082699
C24	C26	1.511929
C26	H44	1.097060
C26	H43	1.094542
C28	H45	1.094800
C28	H47	1.094299
C28	H46	1.089520
C29	C31	1.383578
C30	C31	1.390155
C31	H48	1.079925
C32	H50	1.090993
C32	H49	1.089819
C32	H51	1.086113
C33	H54	1.089678
C33	H52	1.089406
C33	H53	1.086234

Solvation input


CPCM Dielectric	-0.05867712Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2072.98913583	Eh
Nuclear Repulsion	4162.90552988	Eh
Electronic Energy	-6235.89466571	Eh
One Electron Energy	-11129.20021858	Eh
Two Electron Energy	4893.30555286	Eh
Potential Energy	-4138.42524079	Eh
Kinetic Energy	2065.43610496	Eh
Virial Ratio	2.00365687
Dispersion correction	-0.038452966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.51548	15.38783	-2.12765
y	17.23080	-14.44950	2.78130
z	-5.61147	4.54035	-1.07112
μ [Debye]			9.30792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98913583	Eh
Final Single Point Energy	-2073.02758879
CPCM Dielectric	-0.05867712	Eh
Nuclear Repulsion	4162.90552988	Eh
Dispersion correction	-0.038452966	Eh

Report data

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