sulfometuron_CONF184_gas

Title:	sulfometuron_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426305
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_CONF184_gas
S	-1.567528	0.312287	1.533982
O	-2.147698	1.300807	2.404861
O	-1.416591	-1.064042	1.955870
O	-2.065572	-3.049832	-0.608350
O	-0.548608	2.900041	0.433212
O	-0.241471	-1.758199	-0.702217
N	-0.028379	0.778967	1.096235
N	1.566769	2.177863	0.144812
N	3.702120	1.781767	-0.532069
N	2.435282	0.043586	0.449191
C	-2.471384	0.321987	0.001365
C	-2.400464	-0.762316	-0.871521
C	-3.314147	1.391608	-0.252020
C	-3.207955	-0.760476	-2.000600
C	-4.093474	1.390066	-1.398402
C	-4.043170	0.313898	-2.267680
C	0.251475	2.007912	0.557664
C	-1.434084	-1.890648	-0.691712
C	2.603738	1.283029	0.026354
C	4.715813	0.947987	-0.693907
C	3.442156	-0.809825	0.272383
C	4.624541	-0.388894	-0.306794
C	5.966412	1.490374	-1.307961
C	3.211020	-2.212332	0.725710
C	-1.257081	-4.204847	-0.419098
H	-3.362264	2.216157	0.444026
H	-3.179863	-1.600200	-2.682137
H	-4.745454	2.228054	-1.603050
H	-4.658511	0.303938	-3.157284
H	1.759239	3.095266	-0.228532
H	5.449661	-1.071164	-0.455815
H	6.784736	1.474614	-0.586387
H	6.277683	0.885481	-2.160080
H	5.818091	2.514949	-1.638538
H	4.042359	-2.865153	0.468369
H	3.071407	-2.241168	1.807105
H	2.297608	-2.599351	0.273971
H	-0.566776	-4.355903	-1.249486
H	-1.945178	-5.043254	-0.360723
H	-0.688923	-4.135384	0.508456
H	0.692283	0.048668	1.023923

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	1.779316
S1	N7	1.666851
S1	O3	1.447430
S1	O2	1.439514
O4	C25	1.422510
O4	C18	1.322662
O5	C17	1.204788
O6	C18	1.199991
N7	C17	1.370651
N7	H41	1.028552
N8	C17	1.389003
N8	C19	1.374796
N8	H30	1.008989
N9	C19	1.329293
N9	C20	1.322480
N10	C21	1.331678
N10	C19	1.320374
C11	C12	1.393798
C11	C13	1.385115
C12	C18	1.496447
C12	C14	1.388115
C13	C15	1.386198
C13	H26	1.080128
C14	C16	1.386793
C14	H27	1.081859
C15	C16	1.384309
C15	H28	1.081287
C16	H29	1.081730
C20	C23	1.495073
C20	C22	1.394790
C21	C24	1.491964
C21	C22	1.382267
C22	H31	1.080982
C23	H32	1.091133
C23	H33	1.090363
C23	H34	1.086754
C24	H36	1.090751
C24	H37	1.090034
C24	H35	1.087899
C25	H38	1.090359
C25	H40	1.089947
C25	H39	1.086191

Total SCF energy

	Value	Units
Total Energy	-1574.72194255	Eh
Nuclear Repulsion	2495.14731161	Eh
Electronic Energy	-4069.86925416	Eh
One Electron Energy	-7116.28010871	Eh
Two Electron Energy	3046.41085455	Eh
Potential Energy	-3143.84767606	Eh
Kinetic Energy	1569.12573351	Eh
Virial Ratio	2.00356645
Dispersion correction	-0.021660596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.86581	-14.38387	1.48195
y	-11.14209	9.69453	-1.44757
z	-9.31426	7.39985	-1.91441
μ [Debye]			7.16976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72194255	Eh
Final Single Point Energy	-1574.74360314
Nuclear Repulsion	2495.14731161	Eh
Dispersion correction	-0.021660596	Eh

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