primisulfuron_CONF100_gas

Title:	primisulfuron_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425678
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF100_gas
S	-2.493316	-0.389740	1.495027
F	0.343051	3.060179	1.658898
F	0.359973	4.351536	-0.077767
F	6.796104	-1.646202	-1.250455
F	5.984148	-1.957597	0.731171
O	-2.734341	1.029056	1.345784
O	-2.877570	-1.097858	2.687014
O	-3.526835	1.581610	-1.935288
O	-1.485860	0.886127	-1.347221
O	-0.742583	-2.814313	1.326818
O	1.867433	2.812406	0.057767
O	5.250789	-0.304989	-0.562373
N	-0.841898	-0.540955	1.264200
N	1.140817	-1.684198	0.829017
N	1.470210	0.592709	0.468831
N	3.187826	-0.990490	0.145032
C	-3.209682	-1.231515	0.099605
C	-3.333910	-0.597500	-1.136732
C	-3.749382	-2.488428	0.315302
C	-4.027944	-1.245378	-2.149531
C	-4.412718	-3.134119	-0.716655
C	-4.556575	-2.510894	-1.943813
C	-2.669576	0.702629	-1.452337
C	-0.212040	-1.747233	1.160538
C	1.949816	-0.642286	0.469171
C	2.300307	1.551771	0.095315
C	3.993188	-0.013110	-0.213431
C	3.613906	1.318797	-0.269708
C	-3.007349	2.857248	-2.299212
C	0.541516	3.095526	0.334721
C	5.676195	-1.616087	-0.527015
H	-3.655772	-2.957087	1.283816
H	-0.328122	0.304438	1.017493
H	-4.147886	-0.764320	-3.110851
H	-4.825368	-4.119817	-0.552327
H	-5.085703	-3.005957	-2.746813
H	1.585070	-2.589960	0.797186
H	4.285213	2.107454	-0.571974
H	-2.249028	2.775138	-3.077453
H	-2.580082	3.368590	-1.437012
H	-3.853051	3.426392	-2.672433
H	-0.158331	2.429372	-0.169265
H	4.945475	-2.319225	-0.927757

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	1.780160
S1	N13	1.674314
S1	O6	1.446841
S1	O7	1.438720
F2	C30	1.339434
F3	C30	1.334416
F4	C31	1.333592
F5	C31	1.339588
O8	C29	1.424626
O8	C23	1.319372
O9	C23	1.202458
O10	C24	1.203239
O11	C30	1.383805
O11	C26	1.333413
O12	C31	1.378840
O12	C27	1.337353
N13	C24	1.364761
N13	H33	1.019568
N14	C24	1.394310
N14	C25	1.367315
N14	H37	1.009346
N15	C25	1.324853
N15	C26	1.322261
N16	C25	1.326266
N16	C27	1.316197
C17	C18	1.394968
C17	C19	1.384786
C18	C23	1.493748
C18	C20	1.388233
C19	C21	1.386314
C19	H32	1.080011
C20	C22	1.386831
C20	H34	1.081637
C21	C22	1.383843
C21	H35	1.081150
C22	H36	1.081607
C26	C28	1.383134
C27	C28	1.386001
C28	H38	1.078887
C29	H39	1.089703
C29	H40	1.089686
C29	H41	1.085555
C30	H42	1.089747
C31	H43	1.090389

Total SCF energy

	Value	Units
Total Energy	-2122.24308788	Eh
Nuclear Repulsion	3569.59787432	Eh
Electronic Energy	-5691.84096220	Eh
One Electron Energy	-10021.04266249	Eh
Two Electron Energy	4329.20170029	Eh
Potential Energy	-4237.36219344	Eh
Kinetic Energy	2115.11910556	Eh
Virial Ratio	2.00336812
Dispersion correction	-0.024779212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.98927	27.59814	-0.39113
y	-4.54588	4.23907	-0.30681
z	-12.73106	10.17935	-2.55170
μ [Debye]			6.60785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.24308788	Eh
Final Single Point Energy	-2122.26786709
Nuclear Repulsion	3569.59787432	Eh
Dispersion correction	-0.024779212	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License