sulfometuron_CONF185_gas

Title:	sulfometuron_CONF185_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426304
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_CONF185_gas
S	-1.408975	-0.033895	-1.729152
O	-1.232114	-1.466067	-1.837886
O	-1.901250	0.742844	-2.836831
O	-2.108115	-2.851290	1.118793
O	-0.484567	2.733819	-1.078589
O	-0.299895	-1.541765	0.989794
N	0.088262	0.532970	-1.265125
N	1.592066	2.112281	-0.459305
N	3.645178	1.878967	0.493980
N	2.474726	-0.028888	-0.266190
C	-2.450580	0.289720	-0.321354
C	-2.469986	-0.578915	0.769179
C	-3.311301	1.372629	-0.389175
C	-3.387788	-0.348367	1.785256
C	-4.200888	1.604951	0.648225
C	-4.242274	0.742463	1.729915
C	0.320715	1.846530	-0.952903
C	-1.489046	-1.695017	0.941629
C	2.606418	1.270136	-0.069315
C	4.631700	1.103327	0.911462
C	3.452558	-0.820994	0.168683
C	4.572440	-0.283553	0.774985
C	5.817548	1.767760	1.534563
C	3.257200	-2.286204	-0.033692
C	-1.282430	-3.994694	1.303675
H	-3.287439	2.026260	-1.248652
H	-3.430490	-1.019480	2.632610
H	-4.866925	2.455448	0.601440
H	-4.944320	0.912761	2.535069
H	1.751726	3.086419	-0.250690
H	5.374057	-0.914770	1.131712
H	5.631081	2.828590	1.679042
H	6.058789	1.315819	2.496969
H	6.696341	1.655912	0.897242
H	3.200876	-2.515844	-1.098358
H	4.064938	-2.869320	0.403146
H	2.310800	-2.594805	0.410642
H	-0.652697	-3.898835	2.188691
H	-0.648743	-4.164810	0.433283
H	-1.960186	-4.834298	1.428353
H	0.797647	-0.157918	-0.985675

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	1.780888
S1	N7	1.666846
S1	O2	1.447142
S1	O3	1.439657
O4	C25	1.422431
O4	C18	1.323481
O5	C17	1.204806
O6	C18	1.199953
N7	C17	1.370021
N7	H41	1.028905
N8	C17	1.389459
N8	C19	1.374849
N8	H30	1.008938
N9	C19	1.329285
N9	C20	1.322548
N10	C21	1.331429
N10	C19	1.320442
C11	C12	1.394333
C11	C13	1.384967
C12	C18	1.495883
C12	C14	1.388498
C13	C15	1.386195
C13	H26	1.080048
C14	C16	1.386766
C14	H27	1.081769
C15	C16	1.384071
C15	H28	1.081267
C16	H29	1.081731
C20	C23	1.495313
C20	C22	1.394838
C21	C24	1.491965
C21	C22	1.382238
C22	H31	1.080869
C23	H34	1.091314
C23	H33	1.090263
C23	H32	1.086740
C24	H35	1.090606
C24	H37	1.090110
C24	H36	1.087792
C25	H38	1.090415
C25	H39	1.089991
C25	H40	1.086201

Total SCF energy

	Value	Units
Total Energy	-1574.72187664	Eh
Nuclear Repulsion	2495.82061593	Eh
Electronic Energy	-4070.54249257	Eh
One Electron Energy	-7117.64849292	Eh
Two Electron Energy	3047.10600035	Eh
Potential Energy	-3143.84737609	Eh
Kinetic Energy	1569.12549945	Eh
Virial Ratio	2.00356656
Dispersion correction	-0.021643484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.85446	-13.56473	1.28973
y	-8.77698	7.77745	-0.99953
z	13.07049	-10.72704	2.34345
μ [Debye]			7.25825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72187664	Eh
Final Single Point Energy	-1574.74352012
Nuclear Repulsion	2495.82061593	Eh
Dispersion correction	-0.021643484	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License