myclobutanil_CONF102_octanol

Title:	myclobutanil_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207618
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF102_octanol
Cl	-2.408457	4.932234	0.249147
N	-0.487735	-2.861009	-0.633069
N	-0.726394	-3.713066	0.366580
N	0.371489	-4.740100	-1.291122
N	0.580487	-1.477343	2.554313
C	0.113536	-0.552797	0.153675
C	1.469703	-0.537988	-0.587597
C	-0.903654	-1.485117	-0.554149
C	2.488403	0.436534	-0.011770
C	-0.516118	0.834660	0.218134
C	3.806192	0.441297	-0.782544
C	0.355456	-1.068019	1.503963
C	-0.918502	1.422173	1.410689
C	-0.714712	1.538691	-0.967970
C	4.574507	-0.870583	-0.719465
C	-1.500683	2.681859	1.428552
C	-1.296593	2.794722	-0.967045
C	0.168387	-3.487664	-1.615082
C	-1.685929	3.359708	0.237394
C	-0.192987	-4.823208	-0.070062
H	1.278844	-0.296115	-1.637084
H	1.877889	-1.550562	-0.574154
H	-1.061160	-1.119922	-1.568067
H	-1.862119	-1.453125	-0.038463
H	2.688112	0.193234	1.037225
H	2.074356	1.447838	-0.018818
H	4.433762	1.239914	-0.379036
H	3.616118	0.707301	-1.827013
H	-0.785868	0.914297	2.356917
H	-0.410550	1.122919	-1.920289
H	5.544329	-0.779674	-1.210811
H	4.045254	-1.688621	-1.210513
H	4.758664	-1.171936	0.313956
H	-1.801980	3.120461	2.369841
H	-1.438493	3.323878	-1.899177
H	0.457393	-3.001019	-2.533435
H	-0.216649	-5.732102	0.510544

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	C19	1.730613
N2	C8	1.439547
N2	C18	1.336990
N2	N3	1.335012
N3	C20	1.306750
N4	C20	1.347786
N4	C18	1.309502
N5	C12	1.149530
C6	C8	1.550778
C6	C7	1.545604
C6	C10	1.525010
C6	C12	1.465352
C7	C9	1.522833
C7	H21	1.093779
C7	H22	1.091835
C8	H23	1.089130
C8	H24	1.088858
C9	C11	1.526657
C9	H25	1.095203
C9	H26	1.092804
C10	C14	1.393536
C10	C13	1.388982
C11	C15	1.521616
C11	H28	1.094441
C11	H27	1.092910
C13	C16	1.387827
C13	H29	1.082071
C14	C17	1.384269
C14	H30	1.082725
C15	H33	1.092102
C15	H32	1.091065
C15	H31	1.090981
C16	C19	1.382987
C16	H34	1.081285
C17	C19	1.386169
C17	H35	1.081208
C18	H36	1.078759
C20	H37	1.078773

Solvation input


CPCM Dielectric	-0.03176991Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.11205173	Eh
Nuclear Repulsion	1610.61351892	Eh
Electronic Energy	-2871.72557065	Eh
One Electron Energy	-4917.89344299	Eh
Two Electron Energy	2046.16787235	Eh
Potential Energy	-2518.03518366	Eh
Kinetic Energy	1256.92313192	Eh
Virial Ratio	2.00333268
Dispersion correction	-0.018904998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.12936	-25.17542	-0.04606
y	-11.07866	12.66035	1.58169
z	-7.97796	5.72822	-2.24973
μ [Debye]			6.99118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11205173	Eh
Final Single Point Energy	-1261.13095673
CPCM Dielectric	-0.03176991	Eh
Nuclear Repulsion	1610.61351892	Eh
Dispersion correction	-0.018904998	Eh

Report data

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