sulfometuron_CONF212_water

Title:	sulfometuron_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426269
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_CONF212_water
S	-1.724701	0.711028	1.295415
O	-2.362605	1.953909	1.687360
O	-1.863361	-0.439436	2.172110
O	-2.190872	-3.141823	0.233707
O	0.348353	1.821933	3.038869
O	-0.244100	-2.037046	0.209393
N	-0.124726	1.015720	0.964163
N	2.043715	1.549347	1.569619
N	3.989189	1.262427	0.409967
N	1.936457	0.587246	-0.543235
C	-2.266885	0.263793	-0.329081
C	-2.161158	-1.049939	-0.786519
C	-2.876536	1.245721	-1.093907
C	-2.681773	-1.361689	-2.034320
C	-3.371700	0.921426	-2.347836
C	-3.274543	-0.378353	-2.814377
C	0.722063	1.480528	1.933692
C	-1.419677	-2.112268	-0.042751
C	2.672445	1.110815	0.417802
C	4.626251	0.833204	-0.673428
C	2.564882	0.139798	-1.634638
C	3.936475	0.250575	-1.735555
C	6.107230	0.984752	-0.726527
C	1.715237	-0.464950	-2.695938
C	-1.582240	-4.261339	0.892543
H	-2.973891	2.257099	-0.726636
H	-2.612100	-2.372610	-2.412026
H	-3.839538	1.686807	-2.950408
H	-3.665991	-0.635705	-3.788592
H	2.657073	1.909207	2.288594
H	4.463013	-0.102968	-2.610414
H	6.397863	1.584135	-1.590069
H	6.493612	1.457762	0.172466
H	6.584368	0.010752	-0.841581
H	1.116183	-1.276944	-2.282111
H	1.020686	0.276817	-3.092760
H	2.311157	-0.852909	-3.518255
H	-0.801898	-4.704908	0.274937
H	-2.379015	-4.982584	1.043914
H	-1.166573	-3.970233	1.856722
H	0.326444	0.624033	0.111645

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	1.770020
S1	N7	1.662073
S1	O3	1.453062
S1	O2	1.450964
O4	C25	1.434508
O4	C18	1.315733
O5	C17	1.215579
O6	C18	1.204664
N7	C17	1.368607
N7	H41	1.041038
N8	C19	1.383580
N8	C17	1.372607
N8	H30	1.011253
N9	C20	1.328091
N9	C19	1.325467
N10	C21	1.336521
N10	C19	1.318861
C11	C12	1.395106
C11	C13	1.385935
C12	C18	1.493830
C12	C14	1.387529
C13	C15	1.386612
C13	H26	1.080394
C14	C16	1.388098
C14	H27	1.081424
C15	C16	1.384386
C15	H28	1.080636
C16	H29	1.080998
C20	C23	1.489659
C20	C22	1.394045
C21	C24	1.487943
C21	C22	1.379755
C22	H31	1.080562
C23	H34	1.090676
C23	H32	1.090611
C23	H33	1.086838
C24	H36	1.090911
C24	H35	1.090620
C24	H37	1.087124
C25	H40	1.089570
C25	H38	1.089552
C25	H39	1.085338

Solvation input


CPCM Dielectric	-0.06086740Eh
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	-1574.74358376	Eh
Nuclear Repulsion	2501.85220072	Eh
Electronic Energy	-4076.59578448	Eh
One Electron Energy	-7130.78340796	Eh
Two Electron Energy	3054.18762349	Eh
Potential Energy	-3143.83115706	Eh
Kinetic Energy	1569.08757330	Eh
Virial Ratio	2.00360465
Dispersion correction	-0.021896777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.06224	-11.27291	1.78934
y	-9.26492	7.29230	-1.97262
z	-17.28559	11.52668	-5.75891
μ [Debye]			16.12750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74358376	Eh
Final Single Point Energy	-1574.76548053
CPCM Dielectric	-0.0608674	Eh
Nuclear Repulsion	2501.85220072	Eh
Dispersion correction	-0.021896777	Eh

Report data

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