imazalil_CONF2_octanol

Title:	imazalil_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212569
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_CONF2_octanol
Cl	-0.464694	-0.294518	-2.127800
Cl	4.104957	-1.671354	0.271875
O	-1.041872	2.483224	1.144239
N	-2.408038	-0.875998	0.770406
N	-3.282148	-2.462135	-0.485391
C	-1.167721	1.246915	0.489184
C	-2.179700	0.440928	1.313008
C	0.155717	0.521991	0.390227
C	0.548364	-0.206207	-0.726158
C	1.024681	0.540300	1.477595
C	-1.671637	-2.005412	1.002865
C	-3.355389	-1.206523	-0.135989
C	-0.703890	3.564252	0.290872
C	1.758217	-0.881946	-0.778078
C	2.236112	-0.127616	1.461160
C	2.592779	-0.833852	0.323743
C	-2.230091	-2.972496	0.220479
C	0.676273	3.467488	-0.278248
C	0.930363	3.405347	-1.578413
H	-1.586255	1.393337	-0.513571
H	-1.836758	0.346546	2.344421
H	-3.129720	0.975412	1.331226
H	0.754798	1.098929	2.364595
H	-0.846133	-2.026772	1.694655
H	-4.077420	-0.487277	-0.492660
H	-1.438442	3.654436	-0.519700
H	-0.792393	4.459807	0.910619
H	2.040450	-1.434422	-1.663485
H	2.890748	-0.093284	2.320991
H	-1.932624	-4.006366	0.135345
H	1.495972	3.459714	0.433966
H	1.944081	3.354572	-1.955330
H	0.137371	3.400588	-2.317588

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	1.731671
Cl2	C16	1.729388
O3	C13	1.418129
O3	C6	1.404776
N4	C7	1.442515
N4	C11	1.368174
N4	C12	1.352136
N5	C17	1.365849
N5	C12	1.305376
C6	C7	1.533754
C6	C8	1.512215
C6	H20	1.096416
C7	H21	1.091022
C7	H22	1.090203
C8	C10	1.392050
C8	C9	1.389518
C9	C14	1.386746
C10	C15	1.383455
C10	H23	1.082438
C11	C17	1.363543
C11	H24	1.077259
C12	H25	1.079749
C13	C18	1.496032
C13	H26	1.097600
C13	H27	1.092675
C14	C16	1.383046
C14	H28	1.081125
C15	C16	1.385532
C15	H29	1.081220
C17	H30	1.079176
C18	C19	1.326217
C18	H31	1.085917
C19	H33	1.084084
C19	H32	1.082714

Solvation input


CPCM Dielectric	-0.02485279Eh
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	-1647.10410098	Eh
Nuclear Repulsion	1716.87106559	Eh
Electronic Energy	-3363.97516657	Eh
One Electron Energy	-5670.18429253	Eh
Two Electron Energy	2306.20912596	Eh
Potential Energy	-3289.70825326	Eh
Kinetic Energy	1642.60415228	Eh
Virial Ratio	2.00273952
Dispersion correction	-0.020004700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.25372	11.84699	0.59327
y	15.98734	-13.87865	2.10869
z	6.24968	-5.13879	1.11088
μ [Debye]			6.24300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10410098	Eh
Final Single Point Energy	-1647.12410568
CPCM Dielectric	-0.02485279	Eh
Nuclear Repulsion	1716.87106559	Eh
Dispersion correction	-0.020004700	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License