metazosulfuron_CONF62_water

Title:	metazosulfuron_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429908
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18ClN7O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
metazosulfuron_CONF62_water
Cl	-3.667813	2.097662	-1.652065
S	-1.543265	-1.857881	1.573217
O	-0.574975	1.606876	-1.062027
O	0.578168	2.183769	1.342209
O	-2.031407	-3.215738	1.499134
O	-1.389160	-1.222389	2.862073
O	-0.738381	-2.676485	-1.117198
O	3.266424	0.582702	2.444305
O	5.002699	0.814107	-1.851217
N	-3.802212	-1.176648	0.139212
N	-4.312683	-0.240515	-0.642885
N	-0.071417	-1.733127	0.839961
N	-0.554399	1.405862	1.275719
N	1.314794	-1.743276	-1.025625
N	2.297664	-0.612512	0.749782
N	3.177462	-0.501956	-1.437971
C	-2.558722	-0.851498	0.542754
C	-2.246049	0.380403	-0.002328
C	0.629074	2.398621	-1.052458
C	-1.030945	1.184837	0.113569
C	0.711668	3.109509	0.275300
C	-3.391110	0.688909	-0.741404
C	0.577384	3.343575	-2.224440
C	-4.601999	-2.357655	0.424352
C	0.111376	-2.094645	-0.474747
C	2.304903	-0.911147	-0.536531
C	3.228146	0.240068	1.169642
C	4.102937	0.344138	-1.004069
C	4.176578	0.775434	0.314826
C	2.352757	-0.020943	3.359551
C	4.916687	0.452770	-3.228332
H	1.475384	1.716218	-1.157597
H	-0.063931	3.881630	0.347099
H	1.686179	3.580382	0.396664
H	1.505879	3.911978	-2.271897
H	-0.250768	4.047234	-2.134518
H	0.474706	2.799610	-3.163017
H	-4.659004	-2.536269	1.493540
H	-4.197633	-3.229558	-0.081363
H	-5.600021	-2.160313	0.049950
H	0.681343	-1.201697	1.307596
H	1.401765	-1.979795	-2.006236
H	4.931811	1.469460	0.653754
H	2.490640	-1.101092	3.407137
H	1.315573	0.201538	3.112800
H	2.584898	0.410232	4.329460
H	3.968416	0.763547	-3.665995
H	5.049780	-0.618620	-3.374743
H	5.727438	0.982802	-3.720322

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.700133
S2	C17	1.762332
S2	O6	1.445250
S2	N12	1.649110
S2	O5	1.444834
O3	C19	1.441071
O3	C20	1.329681
O4	N13	1.375597
O4	C21	1.418842
O7	C25	1.213824
O8	C30	1.427183
O8	C27	1.320465
O9	C31	1.426327
O9	C28	1.322158
N10	N11	1.322347
N10	C17	1.347159
N10	C24	1.454559
N11	C22	1.312567
N12	C25	1.375706
N12	H41	1.033319
N13	C20	1.275359
N14	C26	1.382739
N14	H42	1.012474
N14	C25	1.369358
N15	C27	1.330027
N15	C26	1.320544
N16	C28	1.326895
N16	C26	1.319618
C17	C18	1.382917
C18	C22	1.397345
C18	C20	1.461856
C19	H32	1.092231
C19	C21	1.508352
C19	C23	1.506370
C21	H34	1.089092
C21	H33	1.096759
C23	H36	1.090439
C23	H37	1.089664
C23	H35	1.089696
C24	H40	1.084052
C24	H39	1.086036
C24	H38	1.085502
C27	C29	1.384504
C28	C29	1.389577
C29	H43	1.080241
C30	H46	1.086520
C30	H44	1.089953
C30	H45	1.089098
C31	H49	1.086419
C31	H47	1.089656
C31	H48	1.089507

Solvation input


CPCM Dielectric	-0.05646581Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2350.80514421	Eh
Nuclear Repulsion	3962.45508305	Eh
Electronic Energy	-6313.26022726	Eh
One Electron Energy	-11111.66892022	Eh
Two Electron Energy	4798.40869296	Eh
Potential Energy	-4694.16607712	Eh
Kinetic Energy	2343.36093291	Eh
Virial Ratio	2.00317672
Dispersion correction	-0.034572238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.75247	-19.72800	3.02448
y	7.09030	-5.22691	1.86339
z	-4.27205	2.37347	-1.89858
μ [Debye]			10.23821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80514421	Eh
Final Single Point Energy	-2350.83971645
CPCM Dielectric	-0.05646581	Eh
Nuclear Repulsion	3962.45508305	Eh
Dispersion correction	-0.034572238	Eh

Report data

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