sulfometuron_CONF230_water

Title:	sulfometuron_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426266
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_CONF230_water
S	-1.883954	0.568827	1.444220
O	-2.651263	1.690838	1.948145
O	-2.025344	-0.719482	2.101452
O	-0.090270	-1.766729	0.165628
O	0.387729	0.306143	3.419064
O	-1.863970	-3.087200	-0.180579
N	-0.278950	1.003498	1.351330
N	1.941308	0.538636	1.790937
N	3.669943	0.257240	0.321779
N	1.561860	0.970155	-0.463006
C	-2.204312	0.374868	-0.287172
C	-1.922761	-0.833038	-0.927916
C	-2.775603	1.437762	-0.968288
C	-2.238334	-0.957582	-2.272609
C	-3.055184	1.305355	-2.320482
C	-2.787989	0.111008	-2.968128
C	0.652135	0.584102	2.268048
C	-1.310810	-2.019716	-0.252359
C	2.400527	0.592100	0.484885
C	4.133059	0.282288	-0.925301
C	1.999895	0.966402	-1.723140
C	3.311457	0.627036	-1.994992
C	5.561028	-0.078270	-1.150577
C	1.013522	1.300252	-2.787527
C	0.606962	-2.801893	0.865971
H	-3.008333	2.363536	-0.461069
H	-2.040561	-1.888026	-2.787610
H	-3.491768	2.135201	-2.857900
H	-3.012430	0.002159	-4.020035
H	2.631924	0.266720	2.478108
H	3.689934	0.629000	-3.007450
H	6.096599	0.755461	-1.606334
H	6.057241	-0.343864	-0.220628
H	5.638195	-0.919639	-1.840119
H	0.216011	1.934171	-2.403460
H	1.487768	1.793928	-3.633641
H	0.555628	0.381240	-3.160458
H	0.624220	-3.730058	0.297132
H	0.157797	-2.976544	1.843061
H	1.624782	-2.444826	0.992780
H	0.106741	1.155202	0.392656

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	1.771431
S1	N7	1.665414
S1	O3	1.453164
S1	O2	1.449694
O4	C25	1.431145
O4	C18	1.314699
O5	C17	1.213264
O6	C18	1.204434
N7	C17	1.372292
N7	H41	1.044427
N8	C19	1.385465
N8	C17	1.375380
N8	H30	1.011480
N9	C20	1.330531
N9	C19	1.322933
N10	C21	1.334101
N10	C19	1.320903
C11	C12	1.396016
C11	C13	1.385654
C12	C18	1.496351
C12	C14	1.386830
C13	C15	1.387129
C13	H26	1.080968
C14	C16	1.388435
C14	H27	1.081696
C15	C16	1.384667
C15	H28	1.080772
C16	H29	1.081078
C20	C23	1.489915
C20	C22	1.392164
C21	C24	1.489063
C21	C22	1.381763
C22	H31	1.080888
C23	H32	1.090714
C23	H34	1.090562
C23	H33	1.087002
C24	H37	1.092395
C24	H35	1.088754
C24	H36	1.088363
C25	H39	1.089476
C25	H38	1.088745
C25	H40	1.086064

Solvation input


CPCM Dielectric	-0.06292170Eh
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	-1574.74103852	Eh
Nuclear Repulsion	2589.20325188	Eh
Electronic Energy	-4163.94429040	Eh
One Electron Energy	-7303.81895614	Eh
Two Electron Energy	3139.87466574	Eh
Potential Energy	-3143.83652305	Eh
Kinetic Energy	1569.09548453	Eh
Virial Ratio	2.00359797
Dispersion correction	-0.026125388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.49418	-12.96790	3.52627
y	-1.28350	2.22341	0.93991
z	-18.99474	12.99296	-6.00178
μ [Debye]			17.85411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74103852	Eh
Final Single Point Energy	-1574.76716391
CPCM Dielectric	-0.0629217	Eh
Nuclear Repulsion	2589.20325188	Eh
Dispersion correction	-0.026125388	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License