metazosulfuron_CONF19_water

Title:	metazosulfuron_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429933
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_CONF19_water
Cl	-3.394698	1.254518	2.841539
S	-1.620466	-1.144890	-1.790791
O	-1.669617	2.602214	0.422507
O	1.001989	1.983997	0.167693
O	-1.545310	0.104703	-2.519195
O	-2.273085	-2.285218	-2.389867
O	-0.575330	-3.144712	0.069461
O	3.264274	1.191081	-2.333971
O	5.397421	-0.317619	1.499930
N	-3.404957	-1.496925	0.311198
N	-3.862961	-0.893150	1.394652
N	-0.052150	-1.507911	-1.410504
N	0.050735	1.007600	0.316404
N	1.508644	-2.282031	0.132494
N	2.397879	-0.567430	-1.156120
N	3.453430	-1.315288	0.817102
C	-2.391539	-0.801984	-0.242468
C	-2.178724	0.321754	0.533402
C	-0.684095	3.639913	0.580029
C	-1.169804	1.367840	0.398632
C	0.505972	3.243873	-0.264385
C	-3.141698	0.195459	1.535718
C	-0.364529	3.843691	2.045818
C	-4.014816	-2.752071	-0.096106
C	0.241438	-2.363218	-0.377157
C	2.493244	-1.335565	-0.087665
C	3.332726	0.365080	-1.304351
C	4.398417	-0.401552	0.636621
C	4.391157	0.497283	-0.422154
C	2.194395	1.045881	-3.265479
C	5.443886	-1.219597	2.602489
H	-1.139780	4.539011	0.165707
H	1.325832	3.952036	-0.153618
H	0.224544	3.197751	-1.322198
H	0.097228	2.967508	2.501863
H	-1.266493	4.084998	2.607213
H	0.325774	4.680338	2.152859
H	-3.258379	-3.515509	-0.240754
H	-4.596909	-2.624723	-1.004200
H	-4.674217	-3.057153	0.708507
H	0.671469	-0.815120	-1.662809
H	1.676235	-2.898134	0.918553
H	5.159017	1.246198	-0.549642
H	1.223221	1.214258	-2.799249
H	2.203727	0.064556	-3.739877
H	2.359355	1.807349	-4.022545
H	6.343309	-0.960032	3.154219
H	5.514045	-2.256201	2.274175
H	4.579246	-1.104106	3.255248

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	1.700230
S2	O5	1.448345
S2	N12	1.654091
S2	O6	1.444005
S2	C17	1.763361
O3	C20	1.331939
O3	C19	1.439752
O4	C21	1.421271
O4	N13	1.371259
O7	C25	1.215447
O8	C27	1.321772
O8	C30	1.425984
O9	C31	1.425258
O9	C28	1.323010
N10	N11	1.322189
N10	C24	1.453690
N10	C17	1.347778
N11	C22	1.313465
N12	C25	1.373153
N12	H41	1.033074
N13	C20	1.275245
N14	C25	1.368264
N14	H42	1.012699
N14	C26	1.383367
N15	C26	1.319364
N15	C27	1.328716
N16	C26	1.319459
N16	C28	1.326834
C17	C18	1.382046
C18	C22	1.395674
C18	C20	1.459582
C19	C23	1.513996
C19	H32	1.089811
C19	C21	1.511999
C21	H33	1.089006
C21	H34	1.095581
C23	H35	1.090364
C23	H36	1.089464
C23	H37	1.089933
C24	H38	1.084416
C24	H40	1.084106
C24	H39	1.086133
C27	C29	1.384206
C28	C29	1.388871
C29	H43	1.080155
C30	H45	1.090018
C30	H46	1.086367
C30	H44	1.090367
C31	H47	1.086619
C31	H48	1.089615
C31	H49	1.089511

Solvation input


CPCM Dielectric	-0.04708427Eh
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	-2350.80317334	Eh
Nuclear Repulsion	3916.04422207	Eh
Electronic Energy	-6266.84739541	Eh
One Electron Energy	-11020.37601308	Eh
Two Electron Energy	4753.52861767	Eh
Potential Energy	-4694.17338155	Eh
Kinetic Energy	2343.37020821	Eh
Virial Ratio	2.00317191
Dispersion correction	-0.032854012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98490	-17.72048	2.26442
y	8.52937	-6.55950	1.96986
z	-1.63934	2.20254	0.56320
μ [Debye]			7.76192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80317334	Eh
Final Single Point Energy	-2350.83602735
CPCM Dielectric	-0.04708427	Eh
Nuclear Repulsion	3916.04422207	Eh
Dispersion correction	-0.032854012	Eh

Report data

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