chlorimuron_methyl_CONF42_gas

Title:	chlorimuron_methyl_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427601
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_CONF42_gas
Cl	-3.199535	1.417937	1.906184
S	1.307315	-1.929580	0.815597
O	1.374085	1.182215	1.148108
O	1.306405	-3.336913	0.508732
O	1.105447	-1.463744	2.168024
O	3.220096	1.592840	2.345329
O	0.751706	-1.937194	-2.113357
O	-4.864367	1.756067	-2.792805
N	0.085676	-1.188862	-0.069639
N	-1.082349	-0.642030	-2.018004
N	-2.967897	0.556998	-2.402191
N	-2.123426	0.369744	-0.202093
C	2.817064	-1.233223	0.171981
C	3.322493	-0.003057	0.600143
C	3.548455	-2.043676	-0.683814
C	4.586438	0.376288	0.162568
C	4.790452	-1.629001	-1.135735
C	5.311863	-0.421460	-0.706733
C	2.636352	0.985354	1.491530
C	-0.012655	-1.312421	-1.424196
C	0.611989	2.124869	1.915927
C	-2.090381	0.122142	-1.502471
C	0.184819	1.590441	3.265617
C	-3.963487	1.290261	-1.954448
C	-4.117637	1.608044	-0.596831
C	-3.140678	1.102137	0.220245
C	-4.726863	1.450545	-4.174604
H	3.150794	-2.998869	-0.991469
H	5.000677	1.313032	0.509104
H	-0.555694	-0.571262	0.428611
H	5.350982	-2.260791	-1.810860
H	6.288494	-0.098404	-1.041215
H	-1.122148	-0.771337	-3.018113
H	-0.257946	2.330977	1.293828
H	1.178729	3.051549	2.025122
H	-0.373565	0.661146	3.172019
H	1.035237	1.417815	3.922029
H	-0.463390	2.327097	3.742378
H	-4.940283	2.203969	-0.234912
H	-3.795041	1.843954	-4.581094
H	-5.569732	1.929287	-4.664589
H	-4.760824	0.375834	-4.353269

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	1.716270
S2	C13	1.782834
S2	N9	1.680687
S2	O5	1.444580
S2	O4	1.440400
O3	C21	1.434898
O3	C19	1.322880
O6	C19	1.199487
O7	C20	1.203965
O8	C27	1.421837
O8	C24	1.315828
N9	C20	1.363730
N9	H30	1.020313
N10	C20	1.395090
N10	C22	1.365965
N10	H33	1.009219
N11	C22	1.329899
N11	C24	1.315047
N12	C22	1.324153
N12	C26	1.322713
C13	C14	1.397172
C13	C15	1.387138
C14	C19	1.497437
C14	C16	1.390299
C15	C17	1.385188
C15	H28	1.079435
C16	C18	1.385037
C16	H29	1.081282
C17	C18	1.383498
C17	H31	1.081271
C18	H32	1.081689
C21	C23	1.513192
C21	H35	1.091720
C21	H34	1.089162
C23	H38	1.090934
C23	H36	1.088183
C23	H37	1.088066
C24	C25	1.402809
C25	C26	1.370403
C25	H39	1.078359
C27	H40	1.090090
C27	H42	1.089990
C27	H41	1.086143

Total SCF energy

	Value	Units
Total Energy	-2109.55788915	Eh
Nuclear Repulsion	2999.01852372	Eh
Electronic Energy	-5108.57641287	Eh
One Electron Energy	-8859.88117461	Eh
Two Electron Energy	3751.30476175	Eh
Potential Energy	-4212.63465409	Eh
Kinetic Energy	2103.07676494	Eh
Virial Ratio	2.00308173
Dispersion correction	-0.025230997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.20970	-5.71599	-1.50630
y	8.22248	-6.47146	1.75103
z	-7.54654	5.40314	-2.14339
μ [Debye]			8.00935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55788915	Eh
Final Single Point Energy	-2109.58312015
Nuclear Repulsion	2999.01852372	Eh
Dispersion correction	-0.025230997	Eh

Report data

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