metolachlor_CONF52_gas

Title:	metolachlor_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367423
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF52_gas
Cl	1.752344	1.799342	2.290267
O	-3.333952	-1.182985	-1.399574
O	-0.927161	2.822170	0.405131
N	-0.403146	0.661979	-0.025747
C	-1.827472	0.361745	-0.272677
C	0.620386	-0.279961	-0.343873
C	1.028299	-1.239046	0.585425
C	-1.991495	-0.913667	-1.109994
C	1.207413	-0.208866	-1.617886
C	-2.631177	0.272093	1.018740
C	0.434569	-1.366127	1.962299
C	-0.094543	1.947130	0.313081
C	2.037754	-2.126461	0.214449
C	2.204109	-1.114810	-1.948808
C	0.803611	0.850086	-2.603865
C	2.619997	-2.071341	-1.035828
C	-0.366476	-2.653141	2.146962
C	1.365542	2.263070	0.608966
C	-3.900479	-0.349414	-2.371670
H	-2.218019	1.206112	-0.848773
H	-1.405501	-0.848043	-2.037421
H	-1.617722	-1.780145	-0.560010
H	-2.365603	-0.611776	1.599491
H	-3.694493	0.204089	0.793232
H	-2.481552	1.153880	1.637277
H	1.248326	-1.344475	2.690863
H	-0.188752	-0.504651	2.191901
H	2.374049	-2.868282	0.929020
H	2.662107	-1.068731	-2.929089
H	-0.277548	0.962427	-2.685887
H	1.199509	1.832530	-2.332589
H	1.187283	0.618141	-3.596585
H	3.402484	-2.769759	-1.301862
H	0.248543	-3.539485	1.989120
H	-1.204519	-2.713109	1.452030
H	-0.772458	-2.710636	3.157053
H	2.076600	1.754038	-0.036690
H	1.497816	3.338509	0.526639
H	-3.282173	-0.294335	-3.277479
H	-4.070983	0.674579	-2.019262
H	-4.865919	-0.773015	-2.645768

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	C18	1.786458
O2	C8	1.399493
O2	C19	1.400273
O3	C12	1.211372
N4	C5	1.476421
N4	C6	1.426910
N4	C12	1.364424
C5	H20	1.094244
C5	C10	1.523725
C5	C8	1.534496
C6	C9	1.404551
C6	C7	1.396364
C7	C11	1.504808
C7	C13	1.394320
C8	H22	1.092233
C8	H21	1.099007
C9	C15	1.502195
C9	C14	1.386956
C10	H25	1.087439
C10	H24	1.089091
C10	H23	1.090425
C11	H27	1.087836
C11	H26	1.092463
C11	C17	1.527147
C12	C18	1.522897
C13	C16	1.380303
C13	H28	1.083515
C14	C16	1.386163
C14	H29	1.082976
C15	H31	1.093399
C15	H32	1.089264
C15	H30	1.090070
C16	H33	1.082057
C17	H36	1.090143
C17	H35	1.090341
C17	H34	1.090306
C18	H37	1.087009
C18	H38	1.086666
C19	H39	1.098101
C19	H41	1.089331
C19	H40	1.096278

Total SCF energy

	Value	Units
Total Energy	-1250.33077709	Eh
Nuclear Repulsion	1725.73032714	Eh
Electronic Energy	-2976.06110423	Eh
One Electron Energy	-5138.56524859	Eh
Two Electron Energy	2162.50414436	Eh
Potential Energy	-2496.40183639	Eh
Kinetic Energy	1246.07105930	Eh
Virial Ratio	2.00341852
Dispersion correction	-0.025337451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.76719	14.39356	0.62637
y	-12.49382	11.68424	-0.80958
z	-10.21846	9.18667	-1.03180
μ [Debye]			3.69424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33077709	Eh
Final Single Point Energy	-1250.35611454
Nuclear Repulsion	1725.73032714	Eh
Dispersion correction	-0.025337451	Eh

Report data

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