metazosulfuron_CONF28_water

Title:	metazosulfuron_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429926
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_CONF28_water
Cl	-4.005986	1.738000	-2.183438
S	-1.315043	-1.393564	1.483131
O	-2.131949	2.757887	0.186662
O	0.597729	2.450375	0.289808
O	-1.798466	-2.692478	1.891006
O	-1.160747	-0.341705	2.465512
O	-0.538045	-2.847937	-0.921048
O	3.810075	0.588504	2.037550
O	5.842563	-0.755725	-1.911308
N	-3.393894	-1.461745	-0.353972
N	-4.060809	-0.698811	-1.202763
N	0.175849	-1.538653	0.784344
N	-0.228001	1.406647	-0.044336
N	1.589860	-2.105946	-0.973396
N	2.680360	-0.745837	0.562379
N	3.711658	-1.441970	-1.443603
C	-2.366943	-0.788804	0.203951
C	-2.374192	0.493515	-0.315012
C	-1.295216	3.926298	0.262250
C	-1.485942	1.614488	-0.031991
C	-0.031684	3.519721	0.981653
C	-3.464258	0.470751	-1.187519
C	-2.064067	5.006969	0.975452
C	-3.852755	-2.826177	-0.148141
C	0.352490	-2.206718	-0.397901
C	2.707842	-1.392264	-0.588733
C	3.778169	-0.072571	0.893756
C	4.797746	-0.762132	-1.101011
C	4.899466	-0.041688	0.082680
C	2.668607	0.550772	2.892511
C	5.777312	-1.482536	-3.136280
H	-1.055048	4.238378	-0.758841
H	-0.260196	3.225493	2.012824
H	0.688850	4.336248	1.002133
H	-2.297252	4.722255	2.001918
H	-2.994351	5.233410	0.454946
H	-1.469118	5.919428	1.000764
H	-3.048588	-3.534192	-0.315999
H	-4.638392	-3.004155	-0.874025
H	-4.259008	-2.951150	0.851312
H	0.931564	-0.917543	1.109574
H	1.674844	-2.593792	-1.856528
H	5.791192	0.505293	0.351918
H	2.428330	-0.466503	3.201120
H	1.798601	1.005911	2.419698
H	2.940420	1.133192	3.768543
H	5.629120	-2.548371	-2.965534
H	6.739162	-1.329606	-3.617938
H	4.988195	-1.106560	-3.786663

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	1.700366
S2	O5	1.444727
S2	O6	1.447511
S2	C17	1.763102
S2	N12	1.652910
O3	C19	1.439104
O3	C20	1.331351
O4	C21	1.420673
O4	N13	1.372170
O7	C25	1.215688
O8	C30	1.426650
O8	C27	1.321478
O9	C28	1.322220
O9	C31	1.425857
N10	C24	1.454165
N10	N11	1.321851
N10	C17	1.348613
N11	C22	1.313004
N12	H41	1.030853
N12	C25	1.369385
N13	C20	1.275055
N14	C26	1.381011
N14	C25	1.368369
N14	H42	1.012491
N15	C27	1.329768
N15	C26	1.320486
N16	C28	1.326324
N16	C26	1.319439
C17	C18	1.383372
C18	C20	1.457968
C18	C22	1.396435
C19	C21	1.509754
C19	C23	1.505868
C19	H32	1.094395
C21	H34	1.089176
C21	H33	1.096404
C23	H37	1.089581
C23	H36	1.089785
C23	H35	1.090445
C24	H40	1.086078
C24	H39	1.084347
C24	H38	1.084503
C27	C29	1.384234
C28	C29	1.389428
C29	H43	1.080210
C30	H46	1.086521
C30	H45	1.089777
C30	H44	1.089872
C31	H47	1.089550
C31	H48	1.086525
C31	H49	1.089524

Solvation input


CPCM Dielectric	-0.04747263Eh
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	-2350.80547213	Eh
Nuclear Repulsion	3818.64772111	Eh
Electronic Energy	-6169.45319324	Eh
One Electron Energy	-10825.71780362	Eh
Two Electron Energy	4656.26461039	Eh
Potential Energy	-4694.16790040	Eh
Kinetic Energy	2343.36242827	Eh
Virial Ratio	2.00317622
Dispersion correction	-0.029848266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.01212	-16.02498	1.98714
y	8.94516	-7.07175	1.87341
z	6.88271	-7.10240	-0.21969
μ [Debye]			6.96408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.80547213	Eh
Final Single Point Energy	-2350.83532039
CPCM Dielectric	-0.04747263	Eh
Nuclear Repulsion	3818.64772111	Eh
Dispersion correction	-0.029848266	Eh

Report data

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