imazalil_CONF31_water

Title:	imazalil_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437090
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_CONF31_water
Cl	-0.535463	-0.960524	-2.192025
Cl	3.996614	-2.089624	0.395307
O	-0.764764	2.591114	0.333753
N	-2.371270	-0.653666	0.707740
N	-2.213409	-2.853309	0.695481
C	-0.994806	1.259882	-0.046075
C	-2.022390	0.723509	0.957523
C	0.273490	0.436300	-0.004183
C	0.549760	-0.595140	-0.894432
C	1.196353	0.664270	1.014121
C	-3.325374	-1.105810	-0.162190
C	-1.724101	-1.741926	1.179566
C	-0.059714	3.346744	-0.621833
C	1.689957	-1.377888	-0.785248
C	2.343499	-0.096323	1.150354
C	2.576217	-1.117696	0.243741
C	-3.215948	-2.462718	-0.150918
C	0.150338	4.740280	-0.142909
C	-0.239746	5.238331	1.023699
H	-1.433721	1.224106	-1.050604
H	-1.630542	0.802738	1.972500
H	-2.928486	1.325547	0.905690
H	1.014690	1.460537	1.724527
H	-3.979546	-0.436326	-0.696292
H	-0.920306	-1.667087	1.896774
H	0.918803	2.900478	-0.845404
H	-0.604486	3.368437	-1.576035
H	1.876859	-2.175850	-1.490309
H	3.040142	0.103864	1.952497
H	-3.805441	-3.177807	-0.703335
H	0.680631	5.369704	-0.850014
H	-0.032511	6.268209	1.283821
H	-0.767978	4.651059	1.763868

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	1.730596
Cl2	C16	1.727757
O3	C6	1.403341
O3	C13	1.407557
N4	C7	1.442470
N4	C12	1.351206
N4	C11	1.368038
N5	C12	1.307262
N5	C17	1.368955
C6	C7	1.533243
C6	H20	1.096816
C6	C8	1.512818
C7	H21	1.090871
C7	H22	1.089103
C8	C10	1.393050
C8	C9	1.390229
C9	C14	1.387323
C10	H23	1.082460
C10	C15	1.383114
C11	C17	1.361360
C11	H24	1.077690
C12	H25	1.079849
C13	C18	1.488433
C13	H26	1.098468
C13	H27	1.098976
C14	C16	1.382742
C14	H28	1.081104
C15	C16	1.385391
C15	H29	1.081120
C17	H30	1.078897
C18	C19	1.327100
C18	H31	1.085073
C19	H32	1.082247
C19	H33	1.082482

Solvation input


CPCM Dielectric	-0.02911683Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.09654304	Eh
Nuclear Repulsion	1686.87244101	Eh
Electronic Energy	-3333.96898404	Eh
One Electron Energy	-5610.08876402	Eh
Two Electron Energy	2276.11977998	Eh
Potential Energy	-3289.69711466	Eh
Kinetic Energy	1642.60057162	Eh
Virial Ratio	2.00273711
Dispersion correction	-0.018451238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.86347	12.87747	0.01400
y	22.91404	-20.38764	2.52640
z	6.48975	-6.65772	-0.16797
μ [Debye]			6.43587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09654304	Eh
Final Single Point Energy	-1647.11499427
CPCM Dielectric	-0.02911683	Eh
Nuclear Repulsion	1686.87244101	Eh
Dispersion correction	-0.018451238	Eh

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