imazalil_CONF7_water

Title:	imazalil_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437071
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_CONF7_water
Cl	0.614221	-1.081702	-2.169724
Cl	5.280541	-0.865142	0.440704
O	-1.020080	1.241891	1.199984
N	-2.825441	-0.853080	0.480073
N	-4.876903	-0.127778	0.842040
C	-0.644729	0.238496	0.295795
C	-1.408583	-1.028601	0.679213
C	0.844650	-0.019094	0.318384
C	1.500657	-0.627019	-0.748223
C	1.609885	0.314050	1.430858
C	-3.475647	-0.910592	-0.723101
C	-3.703576	-0.351836	1.374959
C	-1.029979	2.551715	0.650645
C	2.859709	-0.893857	-0.728497
C	2.970755	0.061643	1.482985
C	3.583376	-0.541767	0.398047
C	-4.741058	-0.470418	-0.476079
C	-2.165065	2.740267	-0.305398
C	-2.013784	3.155641	-1.556313
H	-0.941865	0.516084	-0.724216
H	-1.070722	-1.876773	0.085612
H	-1.223575	-1.276165	1.725013
H	1.135961	0.788094	2.279293
H	-2.997075	-1.267185	-1.620809
H	-3.442120	-0.194944	2.409815
H	-1.140022	3.225735	1.502349
H	-0.074228	2.791679	0.169506
H	3.340481	-1.365312	-1.574243
H	3.540472	0.334197	2.360242
H	-5.559878	-0.391505	-1.173669
H	-3.156913	2.523672	0.080143
H	-2.862289	3.302262	-2.211713
H	-1.036582	3.374452	-1.970811

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	1.735849
Cl2	C16	1.728225
O3	C6	1.401873
O3	C13	1.420391
N4	C12	1.350255
N4	C7	1.441510
N4	C11	1.368833
N5	C12	1.308014
N5	C17	1.368683
C6	H20	1.098074
C6	C8	1.511659
C6	C7	1.528403
C7	H21	1.088994
C7	H22	1.090511
C8	C9	1.391966
C8	C10	1.390744
C9	C14	1.385140
C10	H23	1.081279
C10	C15	1.385061
C11	H24	1.077993
C11	C17	1.362365
C12	H25	1.078843
C13	H27	1.096603
C13	H26	1.091701
C13	C18	1.495991
C14	H28	1.081063
C14	C16	1.384472
C15	C16	1.384377
C15	H29	1.080945
C17	H30	1.078576
C18	H31	1.085964
C18	C19	1.326729
C19	H33	1.083795
C19	H32	1.082131

Solvation input


CPCM Dielectric	-0.02522242Eh
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	-1647.09826288	Eh
Nuclear Repulsion	1653.54805224	Eh
Electronic Energy	-3300.64631512	Eh
One Electron Energy	-5543.18116416	Eh
Two Electron Energy	2242.53484904	Eh
Potential Energy	-3289.69645961	Eh
Kinetic Energy	1642.59819673	Eh
Virial Ratio	2.00273960
Dispersion correction	-0.018072456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.47715	24.25529	1.77814
y	12.52043	-12.42645	0.09397
z	3.49711	-3.67264	-0.17554
μ [Debye]			4.54793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09826288	Eh
Final Single Point Energy	-1647.11633534
CPCM Dielectric	-0.02522242	Eh
Nuclear Repulsion	1653.54805224	Eh
Dispersion correction	-0.018072456	Eh

Report data

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