chlorimuron_methyl_CONF5_gas

Title:	chlorimuron_methyl_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427597
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClN4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
chlorimuron_methyl_CONF5_gas
Cl	-6.129135	-1.206176	-1.248226
S	1.599876	-0.376479	1.806067
O	2.952656	2.113236	-1.220492
O	1.877037	-1.181211	2.967323
O	1.645031	1.069256	1.872716
O	0.943508	1.149605	-0.978527
O	0.293913	-2.968201	1.083701
O	-3.005493	2.356169	0.348339
N	0.059208	-0.708897	1.255909
N	-1.662586	-2.050022	0.446117
N	-2.307246	0.185884	0.407500
N	-3.735512	-1.545677	-0.326808
C	2.671093	-0.926171	0.493089
C	2.916133	-0.134609	-0.629376
C	3.340440	-2.124385	0.681438
C	3.860871	-0.565460	-1.551737
C	4.257700	-2.553271	-0.264895
C	4.520654	-1.772291	-1.376524
C	2.143067	1.107639	-0.933784
C	-0.368617	-1.972042	0.950386
C	2.365867	3.385787	-1.520126
C	-2.597505	-1.086913	0.169226
C	2.070264	4.166007	-0.257304
C	-3.237431	1.081245	0.127238
C	-4.479215	0.718185	-0.399323
C	-4.645168	-0.633888	-0.598640
C	-1.731975	2.743420	0.856835
H	3.147155	-2.717417	1.562851
H	4.075024	0.040417	-2.421570
H	-0.528252	0.083173	0.986670
H	4.771599	-3.493915	-0.123130
H	5.244549	-2.097285	-2.111571
H	-1.956299	-2.991352	0.229576
H	1.467753	3.255442	-2.126142
H	3.112128	3.898855	-2.125969
H	1.669290	5.144936	-0.521066
H	1.340785	3.657617	0.371079
H	2.973234	4.319831	0.332275
H	-5.240169	1.446735	-0.629476
H	-1.530803	2.293001	1.829466
H	-1.779805	3.823080	0.966692
H	-0.930048	2.480092	0.167367

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	C26	1.718032
S2	C13	1.781454
S2	N9	1.669381
S2	O5	1.447975
S2	O4	1.439766
O3	C21	1.433000
O3	C19	1.322445
O6	C19	1.201127
O7	C20	1.203766
O8	C27	1.424914
O8	C24	1.314577
N9	C20	1.368179
N9	H30	1.022240
N10	C20	1.390944
N10	C22	1.370519
N10	H33	1.009584
N11	C22	1.327041
N11	C24	1.321159
N12	C22	1.323470
N12	C26	1.316330
C13	C14	1.395186
C13	C15	1.385358
C14	C19	1.494482
C14	C16	1.388853
C15	C17	1.385949
C15	H28	1.079785
C16	C18	1.386526
C16	H29	1.081461
C17	C18	1.383761
C17	H31	1.081203
C18	H32	1.081637
C21	C23	1.513553
C21	H34	1.091263
C21	H35	1.089582
C23	H36	1.090253
C23	H38	1.089321
C23	H37	1.088791
C24	C25	1.396820
C25	C26	1.376724
C25	H39	1.078335
C27	H40	1.090577
C27	H42	1.089860
C27	H41	1.086288

Total SCF energy

	Value	Units
Total Energy	-2109.56113642	Eh
Nuclear Repulsion	2981.27146673	Eh
Electronic Energy	-5090.83260316	Eh
One Electron Energy	-8824.45057764	Eh
Two Electron Energy	3733.61797448	Eh
Potential Energy	-4212.63605064	Eh
Kinetic Energy	2103.07491422	Eh
Virial Ratio	2.00308416
Dispersion correction	-0.024891242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.56849	-24.08535	0.48315
y	20.69757	-19.36300	1.33457
z	-3.21153	1.60332	-1.60820
μ [Debye]			5.45204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56113642	Eh
Final Single Point Energy	-2109.58602767
Nuclear Repulsion	2981.27146673	Eh
Dispersion correction	-0.024891242	Eh

Report data

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