imazalil_CONF44_octanol

Title:	imazalil_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212550
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_CONF44_octanol
Cl	0.532458	0.164628	-2.952681
Cl	3.756873	-2.593329	0.305716
O	-1.114429	1.967050	0.724270
N	-2.415754	-0.642921	0.342711
N	-2.980132	-1.560136	2.264758
C	-0.900434	1.173950	-0.411533
C	-2.175856	0.365467	-0.660216
C	0.295455	0.259841	-0.247032
C	0.989811	-0.262436	-1.333018
C	0.705015	-0.141411	1.021269
C	-2.041755	-1.956799	0.271795
C	-2.965774	-0.457086	1.564177
C	-0.194881	3.038310	0.891956
C	2.053052	-1.138995	-1.182231
C	1.763820	-1.012481	1.207218
C	2.430376	-1.504612	0.097851
C	-2.403017	-2.506154	1.466071
C	-0.541976	4.225548	0.049240
C	-0.787747	5.431476	0.544452
H	-0.762580	1.798120	-1.303373
H	-3.027961	1.044446	-0.701867
H	-2.111311	-0.123548	-1.630860
H	0.187589	0.237478	1.892427
H	-1.570771	-2.375704	-0.602316
H	-3.350491	0.499956	1.880950
H	-0.218903	3.305631	1.949909
H	0.827994	2.709025	0.669644
H	2.574036	-1.525108	-2.047252
H	2.059604	-1.302796	2.205748
H	-2.281587	-3.529351	1.787180
H	-0.563045	4.082319	-1.027598
H	-1.006679	6.273461	-0.100179
H	-0.771160	5.628862	1.610397

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	1.736336
Cl2	C16	1.728614
O3	C13	1.421719
O3	C6	1.401731
N4	C7	1.442311
N4	C11	1.367911
N4	C12	1.352419
N5	C17	1.365984
N5	C12	1.306805
C6	C7	1.530421
C6	C8	1.514202
C6	H20	1.097256
C7	H21	1.090335
C7	H22	1.088784
C8	C10	1.391880
C8	C9	1.390780
C9	C14	1.386208
C10	C15	1.383621
C10	H23	1.081759
C11	C17	1.363303
C11	H24	1.077672
C12	H25	1.079019
C13	C18	1.496723
C13	H27	1.097326
C13	H26	1.091468
C14	C16	1.383712
C14	H28	1.081096
C15	C16	1.384624
C15	H29	1.081126
C17	H30	1.079254
C18	C19	1.326612
C18	H31	1.086526
C19	H33	1.084193
C19	H32	1.082783

Solvation input


CPCM Dielectric	-0.02369508Eh
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	-1647.10466596	Eh
Nuclear Repulsion	1674.59024457	Eh
Electronic Energy	-3321.69491053	Eh
One Electron Energy	-5585.30610059	Eh
Two Electron Energy	2263.61119007	Eh
Potential Energy	-3289.68991660	Eh
Kinetic Energy	1642.58525064	Eh
Virial Ratio	2.00275140
Dispersion correction	-0.018134968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.31352	15.93689	0.62337
y	19.05029	-17.51828	1.53201
z	7.93785	-9.40997	-1.47212
μ [Debye]			5.62810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10466596	Eh
Final Single Point Energy	-1647.12280092
CPCM Dielectric	-0.02369508	Eh
Nuclear Repulsion	1674.59024457	Eh
Dispersion correction	-0.018134968	Eh

Report data

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