primisulfuron_CONF105_gas

Title:	primisulfuron_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425673
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_CONF105_gas
S	-2.491401	-0.353093	1.462146
F	0.374299	3.078431	1.591262
F	0.416775	4.340452	-0.166567
F	6.825095	-1.726654	-1.130006
F	5.996212	-1.980097	0.852834
O	-2.722616	1.063298	1.277627
O	-2.891167	-1.030907	2.666634
O	-3.471050	1.543291	-2.018562
O	-1.440144	0.848069	-1.395777
O	-0.754810	-2.790501	1.362778
O	1.908926	2.790678	0.006329
O	5.281593	-0.359496	-0.490140
N	-0.838932	-0.518761	1.251054
N	1.144615	-1.681797	0.876402
N	1.492480	0.583990	0.466281
N	3.205028	-1.016292	0.204844
C	-3.199856	-1.222563	0.079753
C	-3.300726	-0.619432	-1.173941
C	-3.757556	-2.466981	0.320792
C	-3.987833	-1.285906	-2.179271
C	-4.415660	-3.131289	-0.702668
C	-4.534438	-2.539318	-1.947853
C	-2.623704	0.669158	-1.509939
C	-0.214537	-1.730321	1.184115
C	1.964628	-0.653346	0.502903
C	2.333329	1.528831	0.080710
C	4.020945	-0.052523	-0.166468
C	3.650117	1.279556	-0.261139
C	-2.942316	2.811818	-2.393858
C	0.583552	3.089949	0.268198
C	5.699805	-1.671339	-0.416553
H	-3.682142	-2.911285	1.302273
H	-0.316035	0.319215	0.998382
H	-4.088878	-0.829081	-3.154471
H	-4.843774	-4.106763	-0.517939
H	-5.058739	-3.049103	-2.744819
H	1.583524	-2.590732	0.870970
H	4.329988	2.056758	-0.573710
H	-3.774106	3.366466	-2.817508
H	-2.149829	2.715254	-3.135937
H	-2.556043	3.346719	-1.526031
H	-0.118493	2.421614	-0.230281
H	4.968426	-2.381240	-0.803743

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	1.780140
S1	N13	1.674115
S1	O6	1.446952
S1	O7	1.438762
F2	C30	1.339559
F3	C30	1.334389
F4	C31	1.333549
F5	C31	1.339601
O8	C29	1.424629
O8	C23	1.319394
O9	C23	1.202438
O10	C24	1.203244
O11	C30	1.383747
O11	C26	1.333382
O12	C31	1.378858
O12	C27	1.337247
N13	C24	1.364635
N13	H33	1.019543
N14	C24	1.394395
N14	C25	1.367346
N14	H37	1.009373
N15	C25	1.324864
N15	C26	1.322277
N16	C25	1.326334
N16	C27	1.316223
C17	C18	1.394880
C17	C19	1.384812
C18	C23	1.493893
C18	C20	1.388161
C19	C21	1.386318
C19	H32	1.079999
C20	C22	1.386857
C20	H34	1.081626
C21	C22	1.383844
C21	H35	1.081183
C22	H36	1.081632
C26	C28	1.383087
C27	C28	1.385969
C28	H38	1.078874
C29	H41	1.090160
C29	H40	1.089973
C29	H39	1.085812
C30	H42	1.089963
C31	H43	1.090317

Total SCF energy

	Value	Units
Total Energy	-2122.24305591	Eh
Nuclear Repulsion	3569.03625745	Eh
Electronic Energy	-5691.27931336	Eh
One Electron Energy	-10019.92352171	Eh
Two Electron Energy	4328.64420835	Eh
Potential Energy	-4237.35970947	Eh
Kinetic Energy	2115.11665356	Eh
Virial Ratio	2.00336927
Dispersion correction	-0.024768604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.94105	27.57038	-0.37067
y	-4.65507	4.29828	-0.35679
z	-12.93545	10.40223	-2.53322
μ [Debye]			6.57038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.24305591	Eh
Final Single Point Energy	-2122.26782452
Nuclear Repulsion	3569.03625745	Eh
Dispersion correction	-0.024768604	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License