metazosulfuron_CONF45_water

Title:	metazosulfuron_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429918
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_CONF45_water
Cl	-3.945427	2.050144	1.180272
S	-1.147425	-1.838730	-1.561083
O	-1.521051	2.482908	-0.955795
O	1.043655	1.923504	-0.185721
O	-0.804120	-0.986721	-2.680805
O	-1.668638	-3.165965	-1.791569
O	-0.775140	-2.850457	1.148615
O	4.922962	0.367598	2.862791
O	3.833098	0.353310	-1.650374
N	-3.485337	-1.420038	-0.126068
N	-4.174078	-0.478018	0.493976
N	0.233695	-1.923282	-0.659091
N	0.035619	1.004641	-0.009905
N	1.286486	-1.970418	1.411206
N	3.101483	-0.810114	2.139421
N	2.580839	-0.849295	-0.161105
C	-2.297310	-0.951445	-0.559661
C	-2.215937	0.381808	-0.201103
C	-0.492541	3.461162	-1.211021
C	-1.129975	1.340621	-0.400626
C	0.599005	3.271002	-0.186246
C	-3.428120	0.601939	0.454362
C	-1.122019	4.828470	-1.144330
C	-4.073597	-2.745009	-0.241019
C	0.185781	-2.286195	0.663364
C	2.369779	-1.168579	1.101925
C	4.140779	-0.030464	1.873050
C	3.603481	-0.037542	-0.408280
C	4.450750	0.408550	0.591857
C	4.617370	-0.041284	4.194350
C	2.942333	-0.067059	-2.683028
H	-0.096707	3.267886	-2.211912
H	0.242936	3.551349	0.811962
H	1.466205	3.882005	-0.432340
H	-0.374150	5.585440	-1.379390
H	-1.517073	5.035821	-0.149379
H	-1.929546	4.925982	-1.869110
H	-4.308717	-2.977330	-1.275649
H	-4.991501	-2.730983	0.335857
H	-3.408162	-3.496705	0.170394
H	1.035461	-1.339634	-0.951575
H	1.206067	-2.220921	2.388838
H	5.289212	1.059227	0.390995
H	4.648507	-1.124958	4.301889
H	3.642753	0.325553	4.514858
H	5.387506	0.401267	4.819991
H	3.328695	0.372051	-3.598602
H	1.929772	0.300009	-2.514686
H	2.926666	-1.151691	-2.787056

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	1.700544
S2	N12	1.651736
S2	O6	1.444417
S2	O5	1.448294
S2	C17	1.764187
O3	C20	1.328899
O3	C19	1.442205
O4	C21	1.418966
O4	N13	1.375266
O7	C25	1.215413
O8	C27	1.322819
O8	C30	1.426051
O9	C28	1.322228
O9	C31	1.427076
N10	N11	1.321446
N10	C24	1.454239
N10	C17	1.348700
N11	C22	1.313137
N12	H41	1.033935
N12	C25	1.372184
N13	C20	1.274423
N14	H42	1.012415
N14	C26	1.382796
N14	C25	1.367675
N15	C27	1.326252
N15	C26	1.319199
N16	C26	1.319747
N16	C28	1.328847
C17	C18	1.383022
C18	C22	1.395521
C18	C20	1.462342
C19	H32	1.093537
C19	C23	1.506725
C19	C21	1.509237
C21	H34	1.089001
C21	H33	1.096266
C23	H37	1.089456
C23	H35	1.089754
C23	H36	1.090408
C24	H38	1.086146
C24	H40	1.084948
C24	H39	1.084219
C27	C29	1.389342
C28	C29	1.384607
C29	H43	1.080160
C30	H44	1.089442
C30	H46	1.086456
C30	H45	1.089575
C31	H48	1.090118
C31	H49	1.089722
C31	H47	1.086448

Solvation input


CPCM Dielectric	-0.04719965Eh
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	-2350.80413853	Eh
Nuclear Repulsion	3893.14840279	Eh
Electronic Energy	-6243.95254133	Eh
One Electron Energy	-10974.67055309	Eh
Two Electron Energy	4730.71801176	Eh
Potential Energy	-4694.17592932	Eh
Kinetic Energy	2343.37179078	Eh
Virial Ratio	2.00317165
Dispersion correction	-0.031698887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.64141	-16.64284	1.99857
y	10.35833	-7.93107	2.42726
z	-1.22835	1.83624	0.60790
μ [Debye]			8.13988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80413853	Eh
Final Single Point Energy	-2350.83583742
CPCM Dielectric	-0.04719965	Eh
Nuclear Repulsion	3893.14840279	Eh
Dispersion correction	-0.031698887	Eh

Report data

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