imazalil_CONF54_octanol

Title:	imazalil_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437115
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_CONF54_octanol
Cl	0.538747	-1.130649	-2.276660
Cl	5.225278	-0.652466	0.259360
O	-1.096173	1.265909	1.024777
N	-2.859757	-0.974321	0.602148
N	-4.921857	-0.484396	1.202960
C	-0.740646	0.203004	0.177275
C	-1.423210	-1.080951	0.664976
C	0.754726	-0.000579	0.184080
C	1.420566	-0.604990	-0.877966
C	1.519330	0.379292	1.283271
C	-3.628671	-1.087261	-0.523578
C	-3.683845	-0.600563	1.605535
C	-2.000019	2.202823	0.484867
C	2.791146	-0.810500	-0.872012
C	2.889240	0.182778	1.322070
C	3.514494	-0.408291	0.237016
C	-4.899412	-0.785655	-0.128878
C	-1.378990	3.222152	-0.414711
C	-0.085952	3.379564	-0.664756
H	-1.066898	0.408400	-0.849142
H	-1.103695	-1.936678	0.070063
H	-1.133362	-1.280269	1.697298
H	1.038785	0.848231	2.131010
H	-3.218219	-1.376647	-1.477417
H	-3.323287	-0.435631	2.609525
H	-2.821625	1.709740	-0.051400
H	-2.466740	2.710689	1.334451
H	3.281124	-1.273515	-1.717291
H	3.457539	0.490338	2.188871
H	-5.794726	-0.777598	-0.731474
H	-2.098589	3.886940	-0.884233
H	0.254172	4.158034	-1.335410
H	0.682623	2.757560	-0.224004

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	1.735012
Cl2	C16	1.728266
O3	C6	1.405143
O3	C13	1.409343
N4	C12	1.351148
N4	C7	1.441868
N4	C11	1.367934
N5	C12	1.306995
N5	C17	1.365670
C6	H20	1.096430
C6	C8	1.509182
C6	C7	1.533717
C7	H21	1.090083
C7	H22	1.090609
C8	C9	1.391617
C8	C10	1.391813
C9	C14	1.385915
C10	H23	1.081429
C10	C15	1.384477
C11	H24	1.077972
C11	C17	1.364382
C12	H25	1.079445
C13	H27	1.094326
C13	C18	1.494640
C13	H26	1.098066
C14	H28	1.081184
C14	C16	1.383816
C15	C16	1.384791
C15	H29	1.081157
C17	H30	1.079247
C18	H31	1.086378
C18	C19	1.326367
C19	H33	1.082524
C19	H32	1.082348

Solvation input


CPCM Dielectric	-0.02233609Eh
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	-1647.10573864	Eh
Nuclear Repulsion	1654.42823302	Eh
Electronic Energy	-3301.53397166	Eh
One Electron Energy	-5544.74526585	Eh
Two Electron Energy	2243.21129419	Eh
Potential Energy	-3289.68753381	Eh
Kinetic Energy	1642.58179517	Eh
Virial Ratio	2.00275417
Dispersion correction	-0.018198257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.36180	22.49402	1.13222
y	11.79114	-11.80548	-0.01434
z	5.22783	-5.56101	-0.33318
μ [Debye]			3.00011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10573864	Eh
Final Single Point Energy	-1647.12393689
CPCM Dielectric	-0.02233609	Eh
Nuclear Repulsion	1654.42823302	Eh
Dispersion correction	-0.018198257	Eh

Report data

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