imazalil_CONF12_octanol

Title:	imazalil_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437143
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_CONF12_octanol
Cl	-0.175464	-0.514280	-2.109819
Cl	4.057684	-2.233406	0.657582
O	-0.559598	2.571094	0.948854
N	-2.324513	-0.593038	0.575440
N	-3.324931	-2.081546	-0.704708
C	-0.792755	1.333192	0.324624
C	-1.949498	0.695046	1.103107
C	0.437009	0.451975	0.358129
C	0.783195	-0.416675	-0.671338
C	1.248448	0.456584	1.490122
C	-1.764145	-1.804185	0.877558
C	-3.249675	-0.818363	-0.384705
C	0.231377	3.464936	0.198891
C	1.893668	-1.244600	-0.594178
C	2.359848	-0.359542	1.599790
C	2.672621	-1.205698	0.547937
C	-2.397635	-2.708704	0.077822
C	-0.511415	4.192255	-0.877019
C	-1.825555	4.203192	-1.056728
H	-1.113014	1.480223	-0.713237
H	-1.677120	0.583778	2.153726
H	-2.818436	1.352522	1.060744
H	1.008342	1.119032	2.311939
H	-0.993356	-1.916815	1.621890
H	-3.844376	-0.019776	-0.802810
H	0.640100	4.192471	0.906949
H	1.102225	2.959742	-0.239647
H	2.141524	-1.907112	-1.411958
H	2.970098	-0.334101	2.491913
H	-2.237650	-3.774898	0.030396
H	0.125292	4.766666	-1.543729
H	-2.269138	4.771064	-1.864205
H	-2.512139	3.659712	-0.418924

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	1.731410
Cl2	C16	1.728180
O3	C13	1.409624
O3	C6	1.405854
N4	C11	1.368271
N4	C12	1.352248
N4	C7	1.441606
N5	C17	1.365854
N5	C12	1.305257
C6	C7	1.533402
C6	H20	1.096056
C6	C8	1.513270
C7	H21	1.091041
C7	H22	1.090469
C8	C10	1.392790
C8	C9	1.390755
C9	C14	1.387286
C10	H23	1.082530
C10	C15	1.383220
C11	C17	1.363467
C11	H24	1.077419
C12	H25	1.079918
C13	H26	1.094398
C13	H27	1.098141
C13	C18	1.496100
C14	C16	1.383007
C14	H28	1.081258
C15	C16	1.385713
C15	H29	1.081173
C17	H30	1.079173
C18	H31	1.086207
C18	C19	1.326416
C19	H33	1.083311
C19	H32	1.082249

Solvation input


CPCM Dielectric	-0.02462145Eh
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	-1647.10454538	Eh
Nuclear Repulsion	1698.53895347	Eh
Electronic Energy	-3345.64349885	Eh
One Electron Energy	-5633.38648284	Eh
Two Electron Energy	2287.74298399	Eh
Potential Energy	-3289.69301382	Eh
Kinetic Energy	1642.58846844	Eh
Virial Ratio	2.00274937
Dispersion correction	-0.019069564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.33897	15.43136	1.09239
y	19.65800	-17.71107	1.94692
z	5.27271	-4.07167	1.20104
μ [Debye]			6.44350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10454538	Eh
Final Single Point Energy	-1647.12361494
CPCM Dielectric	-0.02462145	Eh
Nuclear Repulsion	1698.53895347	Eh
Dispersion correction	-0.019069564	Eh

Report data

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