imazalil_CONF105_octanol

Title:	imazalil_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212582
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_CONF105_octanol
Cl	0.494400	0.490855	2.531837
Cl	5.259699	-0.781143	0.497484
O	-1.175300	1.242998	0.139371
N	-2.839956	-1.064455	-0.268609
N	-4.610350	-1.381262	-1.542494
C	-0.649736	0.057572	-0.392390
C	-1.462319	-1.110979	0.160881
C	0.827188	-0.128674	-0.107411
C	1.421012	0.032445	1.142739
C	1.657757	-0.500485	-1.160491
C	-3.854423	-0.340198	0.292367
C	-3.346513	-1.663263	-1.369602
C	-0.702041	2.421967	-0.464629
C	2.780362	-0.164202	1.337129
C	3.015875	-0.711802	-0.998153
C	3.565653	-0.536803	0.259653
C	-4.939877	-0.553421	-0.506725
C	-1.373988	2.774025	-1.754558
C	-2.468915	2.213655	-2.251626
H	-0.762568	0.042401	-1.485591
H	-1.026816	-2.045998	-0.190463
H	-1.433414	-1.129377	1.249704
H	1.227095	-0.624665	-2.146475
H	-3.722672	0.242670	1.188164
H	-2.744781	-2.301932	-1.998993
H	-0.863957	3.229956	0.255729
H	0.384213	2.386352	-0.623640
H	3.216622	-0.029235	2.317247
H	3.629404	-0.997936	-1.840886
H	-5.936620	-0.157389	-0.386594
H	-0.895799	3.584324	-2.297440
H	-2.884328	2.549921	-3.192757
H	-2.999618	1.413550	-1.749720

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	1.731572
Cl2	C16	1.728021
O3	C13	1.406683
O3	C6	1.401507
N4	C7	1.443783
N4	C11	1.366889
N4	C12	1.351798
N5	C17	1.366282
N5	C12	1.306407
C6	C7	1.527060
C6	C8	1.515653
C6	H20	1.099113
C7	H21	1.089663
C7	H22	1.089362
C8	C9	1.393363
C8	C10	1.391785
C9	C14	1.387188
C10	C15	1.384013
C10	H23	1.083077
C11	C17	1.364633
C11	H24	1.076822
C12	H25	1.079867
C13	C18	1.496454
C13	H27	1.098408
C13	H26	1.094522
C14	C16	1.384366
C14	H28	1.081282
C15	C16	1.383820
C15	H29	1.080967
C17	H30	1.079245
C18	C19	1.326633
C18	H31	1.086264
C19	H33	1.083385
C19	H32	1.082299

Solvation input


CPCM Dielectric	-0.02473634Eh
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	-1647.10336105	Eh
Nuclear Repulsion	1656.01195952	Eh
Electronic Energy	-3303.11532057	Eh
One Electron Energy	-5548.06633949	Eh
Two Electron Energy	2244.95101892	Eh
Potential Energy	-3289.69817265	Eh
Kinetic Energy	1642.59481160	Eh
Virial Ratio	2.00274477
Dispersion correction	-0.018091015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.66098	23.62465	1.96367
y	6.06876	-5.74432	0.32444
z	-14.42336	14.38454	-0.03883
μ [Debye]			5.05988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10336105	Eh
Final Single Point Energy	-1647.12145206
CPCM Dielectric	-0.02473634	Eh
Nuclear Repulsion	1656.01195952	Eh
Dispersion correction	-0.018091015	Eh

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