myclobutanil_CONF78_octanol

Title:	myclobutanil_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436158
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF78_octanol
Cl	-2.091477	4.967078	0.264409
N	-0.706714	-2.950722	-0.620510
N	-1.014838	-3.765706	0.391559
N	0.042065	-4.893657	-1.227250
N	0.538264	-1.626784	2.493584
C	0.057170	-0.672504	0.108563
C	1.392520	-0.728779	-0.668138
C	-1.028442	-1.548836	-0.569716
C	2.481318	0.179961	-0.114920
C	-0.485485	0.749978	0.187463
C	3.777721	0.058421	-0.906693
C	0.305216	-1.204626	1.450243
C	-0.799475	1.368659	1.390961
C	-0.686428	1.459358	-0.995103
C	4.878273	0.957091	-0.365385
C	-1.294476	2.664573	1.422755
C	-1.181791	2.751838	-0.980107
C	-0.075333	-3.638062	-1.579036
C	-1.481141	3.348214	0.234965
C	-0.548450	-4.916953	-0.015010
H	1.188320	-0.470692	-1.710913
H	1.754501	-1.759818	-0.671852
H	-1.174954	-1.194519	-1.589076
H	-1.975184	-1.442354	-0.043278
H	2.675934	-0.065417	0.934171
H	2.145999	1.220773	-0.131339
H	3.586937	0.305204	-1.955596
H	4.116203	-0.981942	-0.895138
H	-0.662189	0.856273	2.334140
H	-0.451176	1.019083	-1.955838
H	4.585490	2.008535	-0.395131
H	5.796117	0.856361	-0.946434
H	5.118368	0.712330	0.671169
H	-1.526520	3.128018	2.371832
H	-1.326219	3.285307	-1.909504
H	0.263422	-3.189703	-2.500148
H	-0.641789	-5.810990	0.581616

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	1.730346
N2	C18	1.337853
N2	C8	1.439227
N2	N3	1.335449
N3	C20	1.306976
N4	C18	1.309219
N4	C20	1.348620
N5	C12	1.149386
C6	C12	1.464509
C6	C7	1.545830
C6	C10	1.524518
C6	C8	1.551314
C7	H22	1.092742
C7	H21	1.093474
C7	C9	1.522281
C8	H23	1.089083
C8	H24	1.088483
C9	H25	1.094841
C9	H26	1.093617
C9	C11	1.523922
C10	C14	1.393578
C10	C13	1.389159
C11	C15	1.520473
C11	H27	1.094302
C11	H28	1.094102
C13	C16	1.387599
C13	H29	1.082115
C14	H30	1.082681
C14	C17	1.384238
C15	H33	1.091786
C15	H31	1.091852
C15	H32	1.090964
C16	H34	1.081375
C16	C19	1.383132
C17	C19	1.386245
C17	H35	1.081308
C18	H36	1.078994
C20	H37	1.078878

Solvation input


CPCM Dielectric	-0.03187987Eh
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	-1261.11338486	Eh
Nuclear Repulsion	1603.10678122	Eh
Electronic Energy	-2864.22016609	Eh
One Electron Energy	-4902.86246427	Eh
Two Electron Energy	2038.64229818	Eh
Potential Energy	-2518.03314649	Eh
Kinetic Energy	1256.91976163	Eh
Virial Ratio	2.00333643
Dispersion correction	-0.018471393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.95875	-24.95935	-0.00059
y	-8.12363	9.64950	1.52588
z	-7.63835	5.35197	-2.28638
μ [Debye]			6.98686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11338486	Eh
Final Single Point Energy	-1261.13185625
CPCM Dielectric	-0.03187987	Eh
Nuclear Repulsion	1603.10678122	Eh
Dispersion correction	-0.018471393	Eh

Report data

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