metazosulfuron_CONF33_water

Title:	metazosulfuron_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429921
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_CONF33_water
Cl	-4.257165	2.087595	0.940973
S	-1.100375	-1.736016	-1.466707
O	-1.821700	2.533567	-1.209037
O	0.755488	2.275258	-0.278223
O	-0.770812	-0.900153	-2.602520
O	-1.526559	-3.101576	-1.668528
O	-0.739560	-2.691423	1.263961
O	5.399443	-0.238253	2.828972
O	3.922704	0.448407	-1.518607
N	-3.498212	-1.421365	-0.101544
N	-4.275771	-0.495237	0.433793
N	0.248786	-1.698107	-0.518248
N	-0.194525	1.314762	-0.030356
N	1.341254	-1.859099	1.524415
N	3.364342	-1.055080	2.180612
N	2.624561	-0.707448	-0.032819
C	-2.337903	-0.891391	-0.538125
C	-2.368033	0.464456	-0.270616
C	-0.936306	3.668678	-1.259310
C	-1.359648	1.492357	-0.518000
C	0.468370	3.123519	-1.381533
C	-3.612904	0.634159	0.336739
C	-1.156507	4.561436	-0.057220
C	-3.981850	-2.791862	-0.147256
C	0.220333	-2.120148	0.784787
C	2.493173	-1.171223	1.196400
C	4.475632	-0.390118	1.894828
C	3.739325	-0.036199	-0.302837
C	4.728270	0.163285	0.645338
C	5.184237	-0.809600	4.117818
C	2.940470	0.194428	-2.522332
H	-1.197918	4.200468	-2.174545
H	1.208130	3.922490	-1.357674
H	0.581354	2.571788	-2.321290
H	-2.195619	4.884813	-0.002035
H	-0.537881	5.453885	-0.152713
H	-0.899222	4.072026	0.882751
H	-4.179527	-3.099549	-1.170024
H	-4.908774	-2.816468	0.414655
H	-3.269171	-3.466115	0.315666
H	1.041206	-1.103685	-0.811922
H	1.295861	-2.193632	2.478970
H	5.638089	0.702519	0.425769
H	6.067686	-0.560356	4.699012
H	5.084554	-1.893365	4.066559
H	4.305426	-0.387784	4.604511
H	3.324210	0.653140	-3.429307
H	1.982537	0.649979	-2.273552
H	2.804265	-0.873604	-2.691755

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	1.700778
S2	N12	1.649620
S2	O6	1.444686
S2	O5	1.448223
S2	C17	1.762706
O3	C20	1.332345
O3	C19	1.440461
O4	C21	1.421012
O4	N13	1.373505
O7	C25	1.215466
O8	C30	1.426140
O8	C27	1.322541
O9	C31	1.427148
O9	C28	1.321578
N10	N11	1.322459
N10	C24	1.454049
N10	C17	1.348255
N11	C22	1.313144
N12	H41	1.033204
N12	C25	1.369974
N13	C20	1.275480
N14	C26	1.381190
N14	H42	1.012496
N14	C25	1.368086
N15	C27	1.326202
N15	C26	1.319507
N16	C26	1.320352
N16	C28	1.328978
C17	C18	1.382313
C18	C20	1.461034
C18	C22	1.395487
C19	C23	1.513448
C19	H32	1.090365
C19	C21	1.511705
C21	H33	1.089114
C21	H34	1.095589
C23	H35	1.089666
C23	H37	1.090533
C23	H36	1.090084
C24	H38	1.086187
C24	H40	1.084816
C24	H39	1.084222
C27	C29	1.389714
C28	C29	1.384501
C29	H43	1.080164
C30	H45	1.089546
C30	H44	1.086458
C30	H46	1.089545
C31	H47	1.086405
C31	H48	1.089520
C31	H49	1.089930

Solvation input


CPCM Dielectric	-0.04910384Eh
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	-2350.80443795	Eh
Nuclear Repulsion	3858.33304600	Eh
Electronic Energy	-6209.13748395	Eh
One Electron Energy	-10904.91590849	Eh
Two Electron Energy	4695.77842454	Eh
Potential Energy	-4694.15736223	Eh
Kinetic Energy	2343.35292427	Eh
Virial Ratio	2.00317985
Dispersion correction	-0.031527477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.63355	-18.47266	2.16089
y	7.48852	-5.58878	1.89974
z	-0.13735	0.25243	0.11508
μ [Debye]			7.31918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80443795	Eh
Final Single Point Energy	-2350.83596543
CPCM Dielectric	-0.04910384	Eh
Nuclear Repulsion	3858.333046	Eh
Dispersion correction	-0.031527477	Eh

Report data

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