chlorimuron_methyl_CONF55_gas

Title:	chlorimuron_methyl_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427596
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_CONF55_gas
Cl	-3.153978	1.524848	1.705249
S	1.190468	-1.915304	0.946248
O	2.392377	1.759520	1.966470
O	1.364981	-3.343323	0.891402
O	0.984510	-1.226082	2.201910
O	0.764024	1.342882	0.489993
O	0.537351	-2.449817	-1.915250
O	-4.706804	1.667957	-3.046151
N	-0.137332	-1.476411	0.029784
N	-1.307135	-1.157499	-1.960947
N	-3.010926	0.246167	-2.504219
N	-2.249558	0.126560	-0.272289
C	2.574293	-1.156437	0.123442
C	2.838013	0.202265	0.288530
C	3.443885	-1.975570	-0.576708
C	4.007445	0.722129	-0.247939
C	4.595023	-1.435136	-1.128391
C	4.878419	-0.090807	-0.958081
C	1.863328	1.140950	0.927560
C	-0.231433	-1.752820	-1.304169
C	1.543339	2.666673	2.682001
C	-2.219359	-0.225112	-1.545875
C	2.325312	3.195067	3.859504
C	-3.891435	1.156150	-2.146372
C	-4.006416	1.624620	-0.830165
C	-3.132523	1.050916	0.058013
C	-4.594505	1.223399	-4.390836
H	3.223916	-3.027502	-0.684931
H	4.236582	1.771480	-0.118324
H	-0.769750	-0.778947	0.433749
H	5.272383	-2.070530	-1.682140
H	5.782683	0.331040	-1.375925
H	-1.343549	-1.375706	-2.945344
H	0.645210	2.137512	3.007218
H	1.227298	3.476764	2.020501
H	2.630877	2.390370	4.527305
H	3.216147	3.736053	3.540804
H	1.701848	3.884410	4.428565
H	-4.725708	2.377174	-0.548897
H	-4.786803	0.154026	-4.478686
H	-3.607754	1.435903	-4.802636
H	-5.347764	1.776114	-4.945152

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	1.714193
S2	C13	1.779848
S2	N9	1.672001
S2	O5	1.447112
S2	O4	1.439688
O3	C21	1.433798
O3	C19	1.319794
O6	C19	1.200296
O7	C20	1.204265
O8	C27	1.420711
O8	C24	1.317716
N9	C20	1.365536
N9	H30	1.024498
N10	C20	1.393879
N10	C22	1.368862
N10	H33	1.008949
N11	C22	1.329325
N11	C24	1.315834
N12	C22	1.321592
N12	C26	1.320288
C13	C14	1.393870
C13	C15	1.384695
C14	C19	1.496496
C14	C16	1.387670
C15	C17	1.386197
C15	H28	1.080120
C16	C18	1.386998
C16	H29	1.081869
C17	C18	1.384391
C17	H31	1.081286
C18	H32	1.081777
C21	C23	1.509038
C21	H35	1.092571
C21	H34	1.091977
C23	H37	1.089873
C23	H38	1.089831
C23	H36	1.089434
C24	C25	1.401815
C25	C26	1.371745
C25	H39	1.078346
C27	H41	1.090144
C27	H40	1.090071
C27	H42	1.086351

Total SCF energy

	Value	Units
Total Energy	-2109.55961323	Eh
Nuclear Repulsion	2974.02475617	Eh
Electronic Energy	-5083.58436940	Eh
One Electron Energy	-8810.72643966	Eh
Two Electron Energy	3727.14207026	Eh
Potential Energy	-4212.64474711	Eh
Kinetic Energy	2103.08513388	Eh
Virial Ratio	2.00307856
Dispersion correction	-0.022941925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.66138	-12.01969	-0.35831
y	12.63568	-10.46116	2.17452
z	-4.75362	3.30810	-1.44551
μ [Debye]			6.69918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55961323	Eh
Final Single Point Energy	-2109.58255515
Nuclear Repulsion	2974.02475617	Eh
Dispersion correction	-0.022941925	Eh

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