imazalil_CONF86_octanol

Title:	imazalil_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437106
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF86_octanol
Cl	0.526594	-1.824561	-2.082296
Cl	5.243203	-0.799064	0.229192
O	-1.051699	1.433365	0.426842
N	-2.858774	-0.759928	0.597585
N	-4.919399	-0.059383	0.934642
C	-0.698161	0.186469	-0.094363
C	-1.427388	-0.868364	0.735563
C	0.794040	-0.061021	-0.035500
C	1.435231	-0.954659	-0.887113
C	1.576383	0.588100	0.914560
C	-3.609389	-1.254817	-0.433506
C	-3.691310	-0.041362	1.380590
C	-0.815898	2.519131	-0.433450
C	2.798989	-1.192719	-0.820171
C	2.940558	0.372494	1.008807
C	3.540486	-0.517901	0.133991
C	-4.879641	-0.814659	-0.203217
C	-1.318938	3.784409	0.169769
C	-1.971466	3.901516	1.318575
H	-1.035067	0.104324	-1.137582
H	-1.117865	-1.868601	0.433856
H	-1.164985	-0.757396	1.788688
H	1.112059	1.287215	1.597787
H	-3.187608	-1.870669	-1.211116
H	-3.345073	0.463053	2.269562
H	0.254270	2.633041	-0.658160
H	-1.310995	2.360461	-1.403064
H	3.269810	-1.889267	-1.500031
H	3.522739	0.894336	1.755477
H	-5.763119	-1.008301	-0.791992
H	-1.113682	4.668334	-0.425910
H	-2.302494	4.870422	1.669414
H	-2.207398	3.054340	1.948997

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	1.735169
Cl2	C16	1.728398
O3	C6	1.396923
O3	C13	1.405202
N4	C7	1.442103
N4	C11	1.368023
N4	C12	1.350019
N5	C12	1.306674
N5	C17	1.366289
C6	C8	1.513730
C6	H20	1.099345
C6	C7	1.527489
C7	H21	1.089636
C7	H22	1.090982
C8	C9	1.391028
C8	C10	1.391414
C9	C14	1.385998
C10	C15	1.384320
C10	H23	1.082200
C11	H24	1.077892
C11	C17	1.363933
C12	H25	1.079160
C13	H26	1.099422
C13	C18	1.489245
C13	H27	1.100204
C14	C16	1.384060
C14	H28	1.081231
C15	H29	1.081097
C15	C16	1.384926
C17	H30	1.079206
C18	H31	1.085489
C18	C19	1.326372
C19	H32	1.082334
C19	H33	1.082036

Solvation input


CPCM Dielectric	-0.02443873Eh
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	-1647.10806470	Eh
Nuclear Repulsion	1633.11579667	Eh
Electronic Energy	-3280.22386137	Eh
One Electron Energy	-5502.01519327	Eh
Two Electron Energy	2221.79133190	Eh
Potential Energy	-3289.69659596	Eh
Kinetic Energy	1642.58853126	Eh
Virial Ratio	2.00275147
Dispersion correction	-0.016867377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.31304	23.24863	1.93559
y	15.70377	-15.73586	-0.03209
z	6.56816	-6.99953	-0.43137
μ [Debye]			5.04124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.1080647	Eh
Final Single Point Energy	-1647.12493208
CPCM Dielectric	-0.02443873	Eh
Nuclear Repulsion	1633.11579667	Eh
Dispersion correction	-0.016867377	Eh

Report data

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