chlorimuron_methyl_CONF36_gas

Title:	chlorimuron_methyl_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427605
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_CONF36_gas
Cl	-3.015737	1.500693	1.874830
S	1.304520	-1.932898	0.934138
O	2.560752	1.757386	1.942861
O	1.464549	-3.361169	0.848792
O	1.131677	-1.267227	2.207567
O	0.895453	1.329064	0.506447
O	0.604257	-2.371972	-1.930040
O	-4.633406	1.805240	-2.847915
N	-0.041104	-1.466967	0.057184
N	-1.226974	-1.060568	-1.907271
N	-2.933424	0.364506	-2.376550
N	-2.139435	0.169837	-0.161650
C	2.678635	-1.172598	0.095427
C	2.959585	0.181258	0.272526
C	3.528493	-1.992279	-0.628027
C	4.127318	0.694125	-0.274910
C	4.676374	-1.457805	-1.191858
C	4.977760	-0.119103	-1.008972
C	2.002456	1.128037	0.926004
C	-0.151099	-1.691075	-1.285270
C	1.755331	2.697325	2.668317
C	-2.128954	-0.140095	-1.446610
C	0.812405	2.014788	3.635855
C	-3.806460	1.263891	-1.976652
C	-3.901386	1.688759	-0.644044
C	-3.015772	1.084007	0.211129
C	-4.543712	1.398099	-4.206411
H	3.295363	-3.040321	-0.745660
H	4.370031	1.739179	-0.136386
H	-0.656983	-0.772347	0.490109
H	5.337012	-2.093569	-1.765065
H	5.880216	0.297943	-1.435411
H	-1.278775	-1.242514	-2.898267
H	1.209140	3.338221	1.973491
H	2.477910	3.313422	3.202017
H	1.349432	1.336801	4.297643
H	0.325072	2.771918	4.251222
H	0.037877	1.450315	3.121266
H	-4.615383	2.432101	-0.327009
H	-3.561279	1.614484	-4.626264
H	-5.300553	1.971435	-4.734160
H	-4.745422	0.332949	-4.320809

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	1.715088
S2	C13	1.780361
S2	N9	1.672377
S2	O5	1.447278
S2	O4	1.439740
O3	C21	1.434739
O3	C19	1.319762
O6	C19	1.200790
O7	C20	1.204123
O8	C27	1.421028
O8	C24	1.317573
N9	C20	1.365469
N9	H30	1.024318
N10	C20	1.393532
N10	C22	1.368593
N10	H33	1.008891
N11	C22	1.329128
N11	C24	1.315676
N12	C22	1.321851
N12	C26	1.320090
C13	C14	1.393995
C13	C15	1.384746
C14	C19	1.496503
C14	C16	1.387919
C15	C17	1.386073
C15	H28	1.080083
C16	C18	1.386881
C16	H29	1.081775
C17	C18	1.384342
C17	H31	1.081298
C18	H32	1.081760
C21	C23	1.513637
C21	H34	1.091721
C21	H35	1.089280
C23	H37	1.090603
C23	H36	1.089049
C23	H38	1.087808
C24	C25	1.401916
C25	C26	1.371626
C25	H39	1.078360
C27	H42	1.090100
C27	H40	1.090080
C27	H41	1.086297

Total SCF energy

	Value	Units
Total Energy	-2109.55912985	Eh
Nuclear Repulsion	3002.28111082	Eh
Electronic Energy	-5111.84024067	Eh
One Electron Energy	-8867.23389595	Eh
Two Electron Energy	3755.39365528	Eh
Potential Energy	-4212.64674629	Eh
Kinetic Energy	2103.08761643	Eh
Virial Ratio	2.00307715
Dispersion correction	-0.024293956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.80029	-8.25344	-0.45316
y	10.30526	-8.14828	2.15698
z	-5.50909	4.06578	-1.44331
μ [Debye]			6.69659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55912985	Eh
Final Single Point Energy	-2109.58342381
Nuclear Repulsion	3002.28111082	Eh
Dispersion correction	-0.024293956	Eh

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