imazalil_CONF35_octanol

Title:	imazalil_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212555
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF35_octanol
Cl	0.433526	0.372566	-2.837431
Cl	3.768295	-2.543350	0.162078
O	-1.095933	1.888546	1.026299
N	-2.402927	-0.658158	0.335015
N	-2.923130	-1.764585	2.168236
C	-0.910738	1.241914	-0.206345
C	-2.175356	0.448509	-0.561670
C	0.294304	0.336572	-0.122861
C	0.944250	-0.137580	-1.258081
C	0.760960	-0.112303	1.108964
C	-2.005500	-1.951648	0.135264
C	-2.937448	-0.599672	1.575494
C	-1.328734	3.284732	0.940591
C	2.012057	-1.018528	-1.189700
C	1.823451	-0.993338	1.211829
C	2.439814	-1.441521	0.056434
C	-2.340222	-2.619021	1.276147
C	-0.103260	4.032657	0.521377
C	-0.049181	4.819461	-0.545574
H	-0.758074	1.972134	-1.010319
H	-3.037415	1.116614	-0.538173
H	-2.107460	0.060614	-1.576891
H	0.287451	0.232737	2.016995
H	-1.540691	-2.276487	-0.781152
H	-3.333271	0.315391	1.987730
H	-2.165355	3.510717	0.267856
H	-1.632266	3.590415	1.944407
H	2.498112	-1.363800	-2.091466
H	2.161172	-1.323568	2.184349
H	-2.195964	-3.665659	1.496590
H	0.775667	3.903804	1.146696
H	0.852691	5.356813	-0.810630
H	-0.907266	4.964039	-1.192702

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	C9	1.736501
Cl2	C16	1.729176
O3	C13	1.418054
O3	C6	1.404223
N4	C7	1.442409
N4	C11	1.367832
N4	C12	1.352006
N5	C17	1.365894
N5	C12	1.307123
C6	C7	1.534603
C6	C8	1.509550
C6	H20	1.096769
C7	H21	1.090900
C7	H22	1.088920
C8	C10	1.391636
C8	C9	1.391393
C9	C14	1.385986
C10	C15	1.384085
C10	H23	1.080640
C11	C17	1.363466
C11	H24	1.077676
C12	H25	1.078867
C13	C18	1.495633
C13	H26	1.097076
C13	H27	1.092346
C14	C16	1.383745
C14	H28	1.081038
C15	C16	1.384091
C15	H29	1.081158
C17	H30	1.079285
C18	C19	1.326789
C18	H31	1.086342
C19	H33	1.084429
C19	H32	1.082763

Solvation input


CPCM Dielectric	-0.02381071Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1647.10445212	Eh
Nuclear Repulsion	1684.17089364	Eh
Electronic Energy	-3331.27534576	Eh
One Electron Energy	-5604.79003935	Eh
Two Electron Energy	2273.51469359	Eh
Potential Energy	-3289.70060257	Eh
Kinetic Energy	1642.59615044	Eh
Virial Ratio	2.00274462
Dispersion correction	-0.018450239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.19645	16.21804	0.02159
y	18.33017	-16.32392	2.00624
z	6.64997	-8.11781	-1.46785
μ [Debye]			6.31884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10445212	Eh
Final Single Point Energy	-1647.12290236
CPCM Dielectric	-0.02381071	Eh
Nuclear Repulsion	1684.17089364	Eh
Dispersion correction	-0.018450239	Eh

Report data

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