sulfometuron_CONF188_octanol

Title:	sulfometuron_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426290
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_CONF188_octanol
S	-1.373408	0.001701	-1.745430
O	-1.196481	-1.432351	-1.872717
O	-1.832259	0.773597	-2.879312
O	-2.014623	-2.792628	1.136321
O	-0.456049	2.763013	-1.151072
O	-0.275853	-1.392688	1.019235
N	0.109441	0.559562	-1.261614
N	1.598022	2.137298	-0.452801
N	3.664461	1.866517	0.472342
N	2.441686	-0.019399	-0.246987
C	-2.467305	0.306196	-0.382369
C	-2.481638	-0.550379	0.720340
C	-3.375938	1.345736	-0.494835
C	-3.436026	-0.345238	1.707012
C	-4.306316	1.551305	0.513415
C	-4.337607	0.705646	1.608639
C	0.351379	1.876882	-0.971552
C	-1.455788	-1.614320	0.946950
C	2.606404	1.276832	-0.065222
C	4.648552	1.071616	0.873835
C	3.414012	-0.833431	0.167316
C	4.558936	-0.312675	0.739911
C	5.855419	1.706038	1.477808
C	3.181027	-2.295833	0.009263
C	-1.144042	-3.879993	1.462892
H	-3.374511	1.989907	-1.361922
H	-3.470660	-0.997299	2.569648
H	-5.011757	2.366456	0.430354
H	-5.067726	0.856766	2.392137
H	1.775841	3.115481	-0.267108
H	5.360190	-0.956778	1.074347
H	5.752157	2.787817	1.520867
H	6.022277	1.330857	2.488583
H	6.747068	1.463694	0.897673
H	4.108529	-2.861050	0.065985
H	2.520545	-2.649655	0.803077
H	2.689401	-2.512842	-0.938074
H	-0.416757	-4.056462	0.670836
H	-1.783595	-4.751733	1.565605
H	-0.622553	-3.700942	2.402892
H	0.822692	-0.127317	-0.954548

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	1.774053
S1	N7	1.656541
S1	O2	1.450521
S1	O3	1.446394
O4	C25	1.430707
O4	C18	1.317789
O5	C17	1.212186
O6	C18	1.202744
N7	C17	1.370402
N7	H41	1.036735
N8	C19	1.381106
N8	C17	1.375150
N8	H30	1.011407
N9	C20	1.327215
N9	C19	1.325212
N10	C21	1.334059
N10	C19	1.319237
C11	C12	1.396386
C11	C13	1.385246
C12	C18	1.495223
C12	C14	1.387970
C13	C15	1.387238
C13	H26	1.080184
C14	C16	1.388122
C14	H27	1.081908
C15	C16	1.384064
C15	H28	1.081211
C16	H29	1.081564
C20	C23	1.491242
C20	C22	1.393638
C21	C24	1.489256
C21	C22	1.381992
C22	H31	1.081075
C23	H34	1.091020
C23	H33	1.090994
C23	H32	1.087549
C24	H36	1.091589
C24	H37	1.089145
C24	H35	1.087634
C25	H40	1.089775
C25	H38	1.089696
C25	H39	1.086052

Solvation input


CPCM Dielectric	-0.04023015Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1574.75131814	Eh
Nuclear Repulsion	2499.76755020	Eh
Electronic Energy	-4074.51886835	Eh
One Electron Energy	-7126.81753018	Eh
Two Electron Energy	3052.29866184	Eh
Potential Energy	-3143.84699681	Eh
Kinetic Energy	1569.09567867	Eh
Virial Ratio	2.00360439
Dispersion correction	-0.021794443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.70257	-12.96743	1.73514
y	-9.07024	7.56906	-1.50118
z	13.49176	-9.99559	3.49618
μ [Debye]			10.62930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.75131814	Eh
Final Single Point Energy	-1574.77311259
CPCM Dielectric	-0.04023015	Eh
Nuclear Repulsion	2499.7675502	Eh
Dispersion correction	-0.021794443	Eh

Report data

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