imazalil_CONF5_octanol

Title:	imazalil_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212547
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_CONF5_octanol
Cl	0.459093	0.541139	-2.842868
Cl	3.810594	-2.336827	0.174418
O	-1.344667	1.860535	0.955613
N	-2.473731	-0.775586	0.364203
N	-2.968286	-1.850061	2.223377
C	-1.072001	1.181580	-0.240562
C	-2.288793	0.314586	-0.563224
C	0.181367	0.339157	-0.147507
C	0.923137	-0.020950	-1.267366
C	0.599544	-0.167035	1.080092
C	-2.024972	-2.057547	0.204044
C	-3.024985	-0.704420	1.596734
C	-0.480412	2.951326	1.238127
C	2.038978	-0.840069	-1.186817
C	1.709266	-0.984978	1.196554
C	2.421203	-1.314652	0.055388
C	-2.344547	-2.705552	1.360179
C	-0.599164	4.054718	0.235207
C	0.421417	4.503735	-0.483748
H	-0.973410	1.892256	-1.070453
H	-3.182571	0.939522	-0.569953
H	-2.183632	-0.100180	-1.564809
H	0.045843	0.082769	1.975434
H	-1.536339	-2.388612	-0.697374
H	-3.462334	0.205343	1.977556
H	-0.782516	3.306464	2.225898
H	0.564023	2.626428	1.317806
H	2.596420	-1.098559	-2.076308
H	2.007618	-1.360872	2.165369
H	-2.159650	-3.738517	1.612063
H	-1.583742	4.498070	0.115231
H	0.306860	5.319899	-1.185734
H	1.414430	4.077762	-0.393142

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	1.735940
Cl2	C16	1.728993
O3	C13	1.420062
O3	C6	1.402199
N4	C7	1.443190
N4	C11	1.367647
N4	C12	1.352064
N5	C17	1.366026
N5	C12	1.307054
C6	C7	1.528520
C6	C8	1.513032
C6	H20	1.097041
C7	H21	1.090610
C7	H22	1.089157
C8	C10	1.392157
C8	C9	1.390678
C9	C14	1.386559
C10	C15	1.383502
C10	H23	1.081954
C11	C17	1.363337
C11	H24	1.077460
C12	H25	1.078874
C13	C18	1.495802
C13	H27	1.096700
C13	H26	1.092283
C14	C16	1.383618
C14	H28	1.081089
C15	C16	1.384846
C15	H29	1.081163
C17	H30	1.079189
C18	C19	1.326687
C18	H31	1.086439
C19	H33	1.084314
C19	H32	1.082604

Solvation input


CPCM Dielectric	-0.02262477Eh
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	-1647.10654994	Eh
Nuclear Repulsion	1691.19294246	Eh
Electronic Energy	-3338.29949240	Eh
One Electron Energy	-5618.65705368	Eh
Two Electron Energy	2280.35756128	Eh
Potential Energy	-3289.70104977	Eh
Kinetic Energy	1642.59449984	Eh
Virial Ratio	2.00274690
Dispersion correction	-0.018865004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.23218	14.70871	0.47653
y	15.86141	-14.15640	1.70501
z	7.28402	-8.63855	-1.35453
μ [Debye]			5.66594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10654994	Eh
Final Single Point Energy	-1647.12541494
CPCM Dielectric	-0.02262477	Eh
Nuclear Repulsion	1691.19294246	Eh
Dispersion correction	-0.018865004	Eh

Report data

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