sulfometuron_CONF184_water

Title:	sulfometuron_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426279
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_water
S	-1.596694	0.296399	1.540482
O	-2.194507	1.252368	2.447353
O	-1.448710	-1.089462	1.947972
O	-1.892687	-2.965613	-0.569014
O	-0.580161	2.917478	0.604625
O	-0.124760	-1.617698	-0.819698
N	-0.053704	0.773575	1.164366
N	1.512802	2.177603	0.194770
N	3.614023	1.728307	-0.566447
N	2.366550	0.037780	0.514494
C	-2.481164	0.332613	0.006963
C	-2.316456	-0.700879	-0.915553
C	-3.376691	1.364985	-0.221816
C	-3.065245	-0.677102	-2.082709
C	-4.108826	1.379837	-1.399706
C	-3.950670	0.363798	-2.327112
C	0.230302	2.013423	0.652682
C	-1.312903	-1.796766	-0.742578
C	2.537676	1.259665	0.049920
C	4.610994	0.870700	-0.749593
C	3.355761	-0.840349	0.323108
C	4.514724	-0.450857	-0.317738
C	5.839677	1.356938	-1.437950
C	3.140472	-2.220605	0.836911
C	-1.032466	-4.102176	-0.420074
H	-3.517529	2.149063	0.507237
H	-2.951890	-1.466737	-2.813173
H	-4.806032	2.184640	-1.584668
H	-4.521253	0.372998	-3.245344
H	1.709782	3.100646	-0.168523
H	5.324066	-1.148050	-0.481291
H	6.700671	1.288126	-0.771641
H	6.061262	0.737652	-2.307742
H	5.733045	2.389174	-1.761542
H	3.934079	-2.894925	0.524090
H	3.106166	-2.214819	1.927487
H	2.184885	-2.611212	0.486179
H	-0.393919	-4.235753	-1.293013
H	-1.690301	-4.959479	-0.317764
H	-0.415984	-4.009260	0.474645
H	0.683098	0.050066	1.067685

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	1.770672
S1	N7	1.658306
S1	O3	1.452087
S1	O2	1.446953
O4	C25	1.433157
O4	C18	1.316236
O5	C17	1.215103
O6	C18	1.204033
N7	C17	1.371023
N7	H41	1.037155
N8	C19	1.383459
N8	C17	1.371658
N8	H30	1.011331
N9	C20	1.327774
N9	C19	1.325917
N10	C21	1.336517
N10	C19	1.318376
C11	C12	1.395088
C11	C13	1.385677
C12	C18	1.495997
C12	C14	1.386904
C13	C15	1.386963
C13	H26	1.079876
C14	C16	1.388230
C14	H27	1.081642
C15	C16	1.384713
C15	H28	1.080747
C16	H29	1.081110
C20	C23	1.489941
C20	C22	1.393657
C21	C24	1.488439
C21	C22	1.380429
C22	H31	1.080677
C23	H32	1.090877
C23	H33	1.090483
C23	H34	1.087011
C24	H36	1.091131
C24	H37	1.090290
C24	H35	1.087371
C25	H40	1.090507
C25	H38	1.089774
C25	H39	1.085441

Solvation input


CPCM Dielectric	-0.04925698Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1574.74723458	Eh
Nuclear Repulsion	2509.49089678	Eh
Electronic Energy	-4084.23813135	Eh
One Electron Energy	-7146.41252990	Eh
Two Electron Energy	3062.17439854	Eh
Potential Energy	-3143.83245484	Eh
Kinetic Energy	1569.08522026	Eh
Virial Ratio	2.00360848
Dispersion correction	-0.022185317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.01337	-13.77264	2.24072
y	-11.32060	9.11669	-2.20391
z	-9.57673	6.55649	-3.02023
μ [Debye]			11.07940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74723458	Eh
Final Single Point Energy	-1574.76941989
CPCM Dielectric	-0.04925698	Eh
Nuclear Repulsion	2509.49089678	Eh
Dispersion correction	-0.022185317	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License