flupyrsulfuron_CONF13_water

Title:	flupyrsulfuron_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426339
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_CONF13_water
S	-1.860250	1.549404	-0.230597
F	1.046495	-2.478729	-2.016691
F	1.568695	-2.056682	0.025004
F	0.744419	-3.976890	-0.500378
O	-1.756574	2.086879	-1.570870
O	-2.891917	2.010834	0.671147
O	-5.151404	-0.619864	0.957142
O	-4.826001	0.487884	-0.966296
O	-0.876455	0.759656	2.411683
O	5.775357	0.460025	1.167767
O	3.120087	2.321261	-2.152938
N	-0.782050	-0.810497	-0.504183
N	-0.364816	1.783010	0.444111
N	1.299230	0.981751	1.864085
N	3.531416	0.716049	1.522471
N	2.190204	1.666517	-0.169656
C	-1.947709	-0.247770	-0.320902
C	-3.134558	-0.944870	-0.149216
C	-0.710333	-2.129147	-0.510735
C	-3.043649	-2.329407	-0.133010
C	-1.812581	-2.940313	-0.314866
C	-4.460031	-0.263901	-0.099785
C	0.673673	-2.670577	-0.749073
C	-0.039036	1.146171	1.625169
C	2.383578	1.129616	1.021906
C	4.590710	0.856129	0.736648
C	3.260389	1.796948	-0.947977
C	4.522103	1.403175	-0.539269
C	-6.467807	-0.067378	1.101212
C	5.882711	-0.127776	2.462713
C	1.818581	2.705861	-2.591972
H	-3.926945	-2.935966	0.010213
H	-1.737968	-4.017454	-0.301652
H	1.507907	0.553498	2.756406
H	5.392582	1.511616	-1.169162
H	-6.430645	1.020295	1.151244
H	-7.113950	-0.379222	0.281248
H	-6.850803	-0.460384	2.038344
H	5.578891	0.564025	3.247295
H	6.934511	-0.368781	2.587377
H	5.294755	-1.041854	2.539158
H	1.151973	1.846617	-2.667527
H	1.379748	3.463043	-1.943121
H	1.955920	3.130342	-3.581995
H	0.423130	1.925682	-0.208980

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	1.801566
S1	N13	1.657144
S1	O5	1.447743
S1	O6	1.445820
F2	C23	1.335162
F3	C23	1.333089
F4	C23	1.331656
O7	C29	1.434892
O7	C22	1.312174
O8	C22	1.204141
O9	C24	1.212134
O10	C30	1.426156
O10	C26	1.321420
O11	C31	1.426389
O11	C27	1.321560
N12	C19	1.320615
N12	C17	1.307293
N13	C24	1.380795
N13	H45	1.033316
N14	C25	1.380920
N14	C24	1.369332
N14	H34	1.011525
N15	C26	1.326365
N15	C25	1.318763
N16	C27	1.329696
N16	C25	1.321165
C17	C18	1.387096
C18	C22	1.490987
C18	C20	1.387613
C19	C23	1.505133
C19	C21	1.382500
C20	C21	1.386292
C20	H32	1.081036
C21	H33	1.079803
C26	C28	1.389939
C27	C28	1.383482
C28	H35	1.079934
C29	H37	1.089536
C29	H36	1.089457
C29	H38	1.085982
C30	H41	1.089530
C30	H39	1.089249
C30	H40	1.086236
C31	H42	1.090126
C31	H43	1.089452
C31	H44	1.085906

Solvation input


CPCM Dielectric	-0.05698228Eh
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	-2078.34562963	Eh
Nuclear Repulsion	3645.43382111	Eh
Electronic Energy	-5723.77945075	Eh
One Electron Energy	-10110.87749439	Eh
Two Electron Energy	4387.09804364	Eh
Potential Energy	-4149.56410848	Eh
Kinetic Energy	2071.21847885	Eh
Virial Ratio	2.00344104
Dispersion correction	-0.025584096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15733	0.89989	1.05722
y	11.56015	-14.40579	-2.84565
z	6.57006	-5.77869	0.79137
μ [Debye]			7.97399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34562963	Eh
Final Single Point Energy	-2078.37121373
CPCM Dielectric	-0.05698228	Eh
Nuclear Repulsion	3645.43382111	Eh
Dispersion correction	-0.025584096	Eh

Report data

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