flupyrsulfuron_CONF27_water

Title:	flupyrsulfuron_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426325
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF27_water
S	-1.720294	1.361899	-0.137162
F	0.325039	-2.701856	-2.754233
F	1.208308	-2.711270	-0.794816
F	0.010720	-4.379183	-1.441843
O	-1.653844	1.998696	-1.435794
O	-2.633461	1.851081	0.872806
O	-4.879957	-0.446644	1.555048
O	-4.973732	0.590996	-0.431371
O	-0.616541	0.120837	2.254961
O	3.249935	2.889004	-1.828302
O	6.061064	0.995437	1.343305
N	-0.995037	-1.062567	-0.802943
N	-0.168381	1.393224	0.430315
N	1.541230	0.587269	1.781168
N	2.374762	1.743319	-0.054151
N	3.795919	0.788983	1.569537
C	-2.025377	-0.396348	-0.347917
C	-3.243754	-0.965768	-0.009711
C	-1.106206	-2.372968	-0.932645
C	-3.337490	-2.344909	-0.127253
C	-2.252529	-3.068362	-0.593651
C	-4.453277	-0.165438	0.346588
C	0.119228	-3.052171	-1.482389
C	0.195910	0.667125	1.537947
C	2.613599	1.068446	1.056677
C	3.434272	2.198793	-0.716657
C	4.843144	1.242400	0.893583
C	4.728468	1.975797	-0.281459
C	-6.071917	0.215445	2.002419
C	1.918999	3.122811	-2.284943
C	6.218453	0.234917	2.539542
H	-4.253560	-2.856873	0.132587
H	-2.320526	-4.141910	-0.685629
H	1.784128	0.065566	2.613094
H	5.589538	2.345403	-0.818341
H	-6.923516	-0.048849	1.377782
H	-6.240092	-0.134958	3.015377
H	-5.938856	1.296090	2.008579
H	1.414871	2.191365	-2.544161
H	2.018678	3.727258	-3.181832
H	1.331256	3.675746	-1.551963
H	5.762404	0.730844	3.395524
H	5.802130	-0.766647	2.437847
H	7.290359	0.161096	2.699342
H	0.589684	1.728028	-0.184645

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	C17	1.796921
S1	N13	1.652708
S1	O5	1.447885
S1	O6	1.446792
F2	C23	1.335165
F3	C23	1.332316
F4	C23	1.332058
O7	C29	1.435016
O7	C22	1.312063
O8	C22	1.203448
O9	C24	1.213514
O10	C30	1.426386
O10	C26	1.321411
O11	C31	1.426235
O11	C27	1.321578
N12	C19	1.321489
N12	C17	1.308624
N13	C24	1.373600
N13	H45	1.031955
N14	C25	1.380722
N14	C24	1.369460
N14	H34	1.011570
N15	C26	1.330012
N15	C25	1.321528
N16	C27	1.326341
N16	C25	1.318714
C17	C18	1.386746
C18	C22	1.493460
C18	C20	1.387311
C19	C23	1.505066
C19	C21	1.382948
C20	C21	1.384937
C20	H32	1.081114
C21	H33	1.079624
C26	C28	1.383498
C27	C28	1.389872
C28	H35	1.079950
C29	H38	1.088824
C29	H36	1.088689
C29	H37	1.084965
C30	H39	1.090381
C30	H41	1.090155
C30	H40	1.086141
C31	H43	1.089402
C31	H42	1.089325
C31	H44	1.086263

Solvation input


CPCM Dielectric	-0.05591483Eh
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	-2078.34627010	Eh
Nuclear Repulsion	3574.17621492	Eh
Electronic Energy	-5652.52248502	Eh
One Electron Energy	-9968.48723697	Eh
Two Electron Energy	4315.96475195	Eh
Potential Energy	-4149.56269301	Eh
Kinetic Energy	2071.21642291	Eh
Virial Ratio	2.00344235
Dispersion correction	-0.024099643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03250	-2.91798	1.11452
y	16.14958	-18.35983	-2.21025
z	12.69562	-11.59029	1.10533
μ [Debye]			6.89062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.3462701	Eh
Final Single Point Energy	-2078.37036974
CPCM Dielectric	-0.05591483	Eh
Nuclear Repulsion	3574.17621492	Eh
Dispersion correction	-0.024099643	Eh

Report data

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