sulfometuron_CONF183_gas

Title:	sulfometuron_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426306
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_CONF183_gas
S	-1.562298	0.321778	1.533432
O	-2.137021	1.316945	2.400557
O	-1.412499	-1.051764	1.964541
O	-2.067321	-3.053963	-0.607542
O	-0.546750	2.899888	0.408752
O	-0.247498	-1.756041	-0.693420
N	-0.024773	0.783965	1.086678
N	1.569254	2.177283	0.125759
N	3.708477	1.781312	-0.538784
N	2.439456	0.045680	0.444597
C	-2.473851	0.323018	0.005114
C	-2.409241	-0.766226	-0.862386
C	-3.318173	1.391330	-0.248191
C	-3.225617	-0.770602	-1.985174
C	-4.105764	1.383728	-1.389039
C	-4.062526	0.302450	-2.252307
C	0.253929	2.009325	0.539452
C	-1.439758	-1.892105	-0.685252
C	2.608176	1.283510	0.016733
C	4.724769	0.948698	-0.690697
C	3.449110	-0.806401	0.278154
C	4.633841	-0.386225	-0.297019
C	5.978523	1.490987	-1.298882
C	3.219573	-2.206705	0.739302
C	-1.253857	-4.207552	-0.431154
H	-3.361022	2.219932	0.443405
H	-3.202633	-1.613839	-2.662555
H	-4.759082	2.220737	-1.593408
H	-4.685101	0.287327	-3.136876
H	1.761282	3.092463	-0.253050
H	5.461098	-1.067677	-0.437545
H	5.823939	2.505619	-1.656250
H	6.784922	1.503223	-0.563439
H	6.311478	0.869227	-2.130628
H	3.081058	-2.229569	1.821005
H	2.306368	-2.597660	0.290608
H	4.051735	-2.859781	0.485242
H	-0.684259	-4.145750	0.496082
H	-0.564220	-4.346907	-1.264188
H	-1.938410	-5.049353	-0.380605
H	0.695357	0.052970	1.016709

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	1.779519
S1	N7	1.666490
S1	O3	1.447381
S1	O2	1.439642
O4	C25	1.422534
O4	C18	1.322796
O5	C17	1.204687
O6	C18	1.200027
N7	C17	1.370634
N7	H41	1.028512
N8	C17	1.389040
N8	C19	1.374800
N8	H30	1.008923
N9	C19	1.329311
N9	C20	1.322563
N10	C21	1.331595
N10	C19	1.320514
C11	C12	1.393981
C11	C13	1.385039
C12	C18	1.496288
C12	C14	1.388215
C13	C15	1.386323
C13	H26	1.080149
C14	C16	1.386801
C14	H27	1.081860
C15	C16	1.384292
C15	H28	1.081284
C16	H29	1.081800
C20	C23	1.495281
C20	C22	1.394729
C21	C24	1.492044
C21	C22	1.382375
C22	H31	1.080962
C23	H33	1.091469
C23	H34	1.090526
C23	H32	1.086778
C24	H35	1.090775
C24	H36	1.090007
C24	H37	1.087910
C25	H39	1.090397
C25	H38	1.089967
C25	H40	1.086185

Total SCF energy

	Value	Units
Total Energy	-1574.72197930	Eh
Nuclear Repulsion	2494.24338053	Eh
Electronic Energy	-4068.96535983	Eh
One Electron Energy	-7114.47972789	Eh
Two Electron Energy	3045.51436806	Eh
Potential Energy	-3143.84534416	Eh
Kinetic Energy	1569.12336486	Eh
Virial Ratio	2.00356799
Dispersion correction	-0.021621364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.88318	-14.40111	1.48207
y	-11.17845	9.72073	-1.45772
z	-9.25268	7.34351	-1.90917
μ [Debye]			7.17417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.7219793	Eh
Final Single Point Energy	-1574.74360066
Nuclear Repulsion	2494.24338053	Eh
Dispersion correction	-0.021621364	Eh

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