metazosulfuron_CONF72_water

Title:	metazosulfuron_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429905
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_CONF72_water
Cl	-4.027096	1.982667	1.112848
S	-1.120929	-1.854153	-1.562321
O	-1.501424	2.387720	-1.013778
O	0.983939	1.916008	0.070634
O	-0.748252	-0.959836	-2.639136
O	-1.619211	-3.177775	-1.855195
O	-0.814173	-2.955564	1.128514
O	4.642974	0.303345	3.182642
O	3.760512	0.458056	-1.440865
N	-3.516125	-1.477385	-0.207285
N	-4.234036	-0.541790	0.391054
N	0.226310	-1.945398	-0.615323
N	-0.039933	1.013339	0.208665
N	1.233407	-2.062924	1.471876
N	2.980634	-0.853086	2.284191
N	2.529387	-0.851017	-0.031219
C	-2.310921	-1.003512	-0.580012
C	-2.244260	0.323322	-0.200599
C	-0.546430	3.463801	-0.938577
C	-1.156048	1.289317	-0.342675
C	0.827912	2.837833	-0.998478
C	-3.485187	0.536982	0.399835
C	-0.795199	4.298848	0.298142
C	-4.097509	-2.799275	-0.376564
C	0.151733	-2.362578	0.689515
C	2.296246	-1.211279	1.222243
C	3.993579	-0.013586	2.072354
C	3.511564	0.014712	-0.222802
C	4.311296	0.477820	0.816436
C	5.720772	1.228817	3.106629
C	2.970530	-0.021252	-2.528367
H	-0.711287	4.061277	-1.834840
H	1.610479	3.585453	-0.877470
H	0.974822	2.332121	-1.958859
H	-1.813157	4.686415	0.304059
H	-0.115877	5.151488	0.300368
H	-0.635957	3.740817	1.220993
H	-3.438460	-3.561151	0.025629
H	-4.306995	-2.998684	-1.423568
H	-5.028241	-2.806887	0.178972
H	1.039214	-1.357975	-0.871557
H	1.135424	-2.350222	2.437755
H	5.114948	1.173174	0.627590
H	5.389253	2.196712	2.727380
H	6.530944	0.849756	2.481606
H	6.085306	1.351910	4.122329
H	3.349372	0.486257	-3.411082
H	1.915783	0.223862	-2.403899
H	3.080773	-1.097930	-2.659179

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	1.700605
S2	N12	1.649298
S2	O6	1.444311
S2	O5	1.448524
S2	C17	1.761988
O3	C20	1.332724
O3	C19	1.440701
O4	C21	1.420249
O4	N13	1.371925
O7	C25	1.215453
O8	C27	1.324726
O8	C30	1.422647
O9	C31	1.427049
O9	C28	1.319927
N10	N11	1.322401
N10	C24	1.453979
N10	C17	1.347590
N11	C22	1.313241
N12	H41	1.035150
N12	C25	1.371934
N13	C20	1.275089
N14	C26	1.384645
N14	H42	1.012454
N14	C25	1.368174
N15	C26	1.313173
N15	C27	1.332551
N16	C26	1.324881
N16	C28	1.323202
C17	C18	1.381625
C18	C20	1.462032
C18	C22	1.395017
C19	C23	1.512833
C19	H32	1.089698
C19	C21	1.511370
C21	H34	1.095289
C21	H33	1.089032
C23	H35	1.089257
C23	H36	1.090174
C23	H37	1.090142
C24	H39	1.086216
C24	H38	1.084693
C24	H40	1.083947
C27	C29	1.385552
C28	C29	1.390703
C29	H43	1.079369
C30	H46	1.086132
C30	H45	1.091201
C30	H44	1.091126
C31	H49	1.090184
C31	H48	1.089984
C31	H47	1.086403

Solvation input


CPCM Dielectric	-0.05490254Eh
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	-2350.80431449	Eh
Nuclear Repulsion	3916.26631146	Eh
Electronic Energy	-6267.07062595	Eh
One Electron Energy	-11020.71847395	Eh
Two Electron Energy	4753.64784800	Eh
Potential Energy	-4694.17532415	Eh
Kinetic Energy	2343.37100966	Eh
Virial Ratio	2.00317206
Dispersion correction	-0.033241997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.92889	-20.78160	3.14729
y	12.52067	-9.44159	3.07908
z	-3.25252	2.52746	-0.72506
μ [Debye]			11.34220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80431449	Eh
Final Single Point Energy	-2350.83755649
CPCM Dielectric	-0.05490254	Eh
Nuclear Repulsion	3916.26631146	Eh
Dispersion correction	-0.033241997	Eh

Report data

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