sulfometuron_CONF191_gas

Title:	sulfometuron_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426298
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
sulfometuron_CONF191_gas
S	-1.218543	1.527367	-0.734178
O	-0.843316	1.232764	-2.100615
O	-1.531264	2.873245	-0.325220
O	-0.671064	-1.503568	-1.313010
O	-0.822520	1.329892	2.228661
O	-2.228146	-1.916414	-2.865589
N	0.074018	0.967711	0.167485
N	1.284399	0.540542	2.106441
N	2.596308	0.056074	0.240312
N	3.423859	-0.129564	2.449078
C	-2.597087	0.493767	-0.276949
C	-2.831649	-0.736269	-0.892727
C	-3.518848	1.033482	0.606904
C	-4.021911	-1.398669	-0.622086
C	-4.682303	0.338533	0.895362
C	-4.937515	-0.872101	0.274546
C	0.097707	0.982761	1.532978
C	-1.890991	-1.422876	-1.827957
C	2.478301	0.140534	1.559014
C	3.782278	-0.307519	-0.242438
C	4.602827	-0.505354	1.977474
C	4.833764	-0.602546	0.608457
C	3.912535	-0.400489	-1.727639
C	5.672426	-0.792222	2.979950
C	0.334419	-2.066500	-2.142537
H	-3.331869	1.994482	1.061918
H	-4.226041	-2.338400	-1.117104
H	-5.394189	0.756502	1.593723
H	-5.854124	-1.407972	0.481127
H	1.278441	0.567708	3.115313
H	5.798822	-0.898618	0.222758
H	3.361657	0.401703	-2.215903
H	4.952897	-0.359492	-2.043496
H	3.496338	-1.344502	-2.084268
H	6.040726	0.141733	3.407976
H	5.275547	-1.386986	3.801205
H	6.516799	-1.316513	2.536495
H	0.463491	-1.482753	-3.054036
H	0.106550	-3.098250	-2.409774
H	1.248283	-2.035946	-1.555508
H	0.885881	0.599504	-0.334864

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	C11	1.782630
S1	N7	1.672401
S1	O2	1.447320
S1	O3	1.440982
O4	C25	1.419860
O4	C18	1.326614
O5	C17	1.204696
O6	C18	1.197470
N7	C17	1.365781
N7	H41	1.023256
N8	C17	1.390200
N8	C19	1.372984
N8	H30	1.009255
N9	C20	1.331079
N9	C19	1.326663
N10	C19	1.326366
N10	C21	1.324233
C11	C12	1.395418
C11	C13	1.386410
C12	C18	1.493627
C12	C14	1.388792
C13	C15	1.385565
C13	H26	1.079592
C14	C16	1.385480
C14	H27	1.081576
C15	C16	1.384262
C15	H28	1.081290
C16	H29	1.081668
C20	C23	1.493798
C20	C22	1.384444
C21	C24	1.493751
C21	C22	1.391756
C22	H31	1.080629
C23	H34	1.091588
C23	H32	1.088752
C23	H33	1.088026
C24	H35	1.091386
C24	H36	1.088906
C24	H37	1.088347
C25	H38	1.090069
C25	H39	1.089884
C25	H40	1.086593

Total SCF energy

	Value	Units
Total Energy	-1574.71985001	Eh
Nuclear Repulsion	2491.92717381	Eh
Electronic Energy	-4066.64702382	Eh
One Electron Energy	-7109.08557805	Eh
Two Electron Energy	3042.43855424	Eh
Potential Energy	-3143.84758667	Eh
Kinetic Energy	1569.12773666	Eh
Virial Ratio	2.00356384
Dispersion correction	-0.022268617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.23273	-16.98848	2.24424
y	-11.20691	9.49448	-1.71243
z	0.89494	0.02500	0.91993
μ [Debye]			7.54676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.71985001	Eh
Final Single Point Energy	-1574.74211862
Nuclear Repulsion	2491.92717381	Eh
Dispersion correction	-0.022268617	Eh

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