imazalil_CONF11_octanol

Title:	imazalil_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212578
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_CONF11_octanol
Cl	-0.144985	-0.458981	-2.151278
Cl	4.058495	-2.225418	0.631618
O	-0.563639	2.572276	0.944916
N	-2.328473	-0.591059	0.573495
N	-2.358200	-2.765019	0.218054
C	-0.798528	1.334373	0.321057
C	-1.940493	0.687516	1.113783
C	0.433898	0.456244	0.344617
C	0.793846	-0.390707	-0.697927
C	1.234457	0.441683	1.484649
C	-3.218369	-0.806397	-0.442534
C	-1.836620	-1.800394	0.926858
C	0.224696	3.466869	0.193185
C	1.906180	-1.217307	-0.624407
C	2.346775	-0.373066	1.590695
C	2.672594	-1.198693	0.526389
C	-3.224210	-2.154473	-0.643966
C	-0.522334	4.196642	-0.878141
C	-1.837303	4.208089	-1.051434
H	-1.130081	1.481283	-0.713311
H	-1.641698	0.552234	2.154427
H	-2.807823	1.348185	1.108729
H	0.984020	1.087966	2.316260
H	-3.758053	-0.002800	-0.916061
H	-1.110725	-1.914956	1.718106
H	0.636497	4.193206	0.900712
H	1.093665	2.962129	-0.249540
H	2.164999	-1.862913	-1.452218
H	2.947297	-0.363434	2.489678
H	-3.807480	-2.714736	-1.358465
H	0.111775	4.772532	-1.546053
H	-2.285739	4.777706	-1.854992
H	-2.519988	3.662865	-0.410864

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	1.731558
Cl2	C16	1.727993
O3	C13	1.409563
O3	C6	1.405979
N4	C7	1.441247
N4	C11	1.367699
N4	C12	1.352507
N5	C17	1.365950
N5	C12	1.305737
C6	C7	1.533272
C6	C8	1.513453
C6	H20	1.096096
C7	H21	1.091109
C7	H22	1.090307
C8	C10	1.393119
C8	C9	1.390607
C9	C14	1.387789
C10	C15	1.382864
C10	H23	1.082579
C11	C17	1.363055
C11	H24	1.077615
C12	H25	1.079871
C13	C18	1.496116
C13	H27	1.098123
C13	H26	1.094413
C14	C16	1.382776
C14	H28	1.081233
C15	C16	1.385845
C15	H29	1.081152
C17	H30	1.079170
C18	C19	1.326388
C18	H31	1.086209
C19	H33	1.083355
C19	H32	1.082249

Solvation input


CPCM Dielectric	-0.02479550Eh
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	-1647.10457841	Eh
Nuclear Repulsion	1696.47684419	Eh
Electronic Energy	-3343.58142260	Eh
One Electron Energy	-5629.40982845	Eh
Two Electron Energy	2285.82840585	Eh
Potential Energy	-3289.69214761	Eh
Kinetic Energy	1642.58756920	Eh
Virial Ratio	2.00274994
Dispersion correction	-0.018985259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.99196	16.29501	0.30306
y	20.51222	-18.02885	2.48337
z	4.09129	-3.62063	0.47066
μ [Debye]			6.47062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10457841	Eh
Final Single Point Energy	-1647.12356367
CPCM Dielectric	-0.0247955	Eh
Nuclear Repulsion	1696.47684419	Eh
Dispersion correction	-0.018985259	Eh

Report data

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