metazachlor_CONF4_octanol

Title:	metazachlor_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367462
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
metazachlor_CONF4_octanol
Cl	3.029254	-1.742415	-0.257071
O	-0.292406	-2.836960	-0.151757
N	-0.006195	-0.655636	0.368016
N	-2.368330	-0.325598	0.716252
N	-2.753438	0.950071	0.709347
C	0.594353	0.608990	0.091179
C	-1.106332	-0.688996	1.309356
C	0.239567	1.311875	-1.065577
C	1.500775	1.134791	1.020924
C	0.322832	-1.796119	-0.293348
C	0.843205	2.546479	-1.295042
C	2.070989	2.374791	0.757643
C	-0.763328	0.813280	-2.064975
C	1.841480	0.422210	2.295246
C	1.750366	3.074829	-0.394642
C	-3.224193	-1.124570	0.045261
C	1.521425	-1.749833	-1.222374
C	-4.233038	-0.317239	-0.418469
C	-3.882381	0.968247	0.029308
H	-0.912709	0.017410	2.112792
H	-1.190821	-1.683679	1.737939
H	0.588169	3.098664	-2.191945
H	2.779848	2.792033	1.462678
H	-1.062055	-0.222554	-1.921778
H	-1.672010	1.416424	-2.020460
H	-0.373081	0.903282	-3.079286
H	1.154070	0.707627	3.095517
H	1.800817	-0.661094	2.202823
H	2.843724	0.690260	2.628457
H	2.208806	4.036197	-0.589129
H	-3.060702	-2.185901	-0.048135
H	1.523156	-2.651948	-1.828477
H	1.540111	-0.882877	-1.877869
H	-5.099749	-0.611549	-0.986744
H	-4.415809	1.896003	-0.113932

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	C17	1.790367
O2	C10	1.217340
N3	C7	1.448287
N3	C6	1.427086
N3	C10	1.358809
N4	C7	1.440996
N4	C16	1.349476
N4	N5	1.332549
N5	C19	1.318065
C6	C8	1.399287
C6	C9	1.400890
C7	H21	1.086377
C7	H20	1.087202
C8	C11	1.393298
C8	C13	1.501064
C9	C12	1.389986
C9	C14	1.499249
C10	C17	1.517187
C11	C15	1.383046
C11	H22	1.083691
C12	H23	1.083350
C12	C15	1.385862
C13	H26	1.090514
C13	H25	1.091544
C13	H24	1.087518
C14	H29	1.089667
C14	H28	1.088000
C14	H27	1.092899
C15	H30	1.082691
C16	C18	1.372806
C16	H31	1.077903
C17	H32	1.086819
C17	H33	1.087031
C18	C19	1.405681
C18	H34	1.077378
C19	H35	1.079720

Solvation input


CPCM Dielectric	-0.02575285Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1242.90082251	Eh
Nuclear Repulsion	1628.91538690	Eh
Electronic Energy	-2871.81620941	Eh
One Electron Energy	-4934.91135238	Eh
Two Electron Energy	2063.09514296	Eh
Potential Energy	-2481.68304811	Eh
Kinetic Energy	1238.78222560	Eh
Virial Ratio	2.00332471
Dispersion correction	-0.021167342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.10140	7.14754	0.04614
y	9.02950	-8.30090	0.72860
z	-0.86246	0.34363	-0.51883
μ [Debye]			2.27654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1242.90082251	Eh
Final Single Point Energy	-1242.92198985
CPCM Dielectric	-0.02575285	Eh
Nuclear Repulsion	1628.9153869	Eh
Dispersion correction	-0.021167342	Eh

Report data

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