imazalil_CONF63_water

Title:	imazalil_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437074
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_CONF63_water
Cl	0.649442	-1.353331	-2.145303
Cl	5.314824	-1.165710	0.468683
O	-0.822185	1.451707	0.924431
N	-2.759203	-0.613754	0.436415
N	-4.799403	0.152354	0.772579
C	-0.516015	0.334297	0.134357
C	-1.350808	-0.841610	0.644488
C	0.954207	-0.013902	0.198514
C	1.564742	-0.794765	-0.778964
C	1.741707	0.399365	1.267099
C	-3.435066	-0.778841	-0.742458
C	-3.616131	-0.027608	1.298524
C	-1.005329	2.667883	0.209274
C	2.900134	-1.156138	-0.713847
C	3.080062	0.054636	1.363388
C	3.646904	-0.722968	0.368391
C	-4.692913	-0.307833	-0.509900
C	-2.342066	2.711562	-0.463199
C	-3.332800	3.502318	-0.074483
H	-0.786051	0.513398	-0.913834
H	-1.066745	-1.764804	0.140986
H	-1.170281	-0.988925	1.709598
H	1.307339	1.009413	2.046427
H	-2.978962	-1.222004	-1.612439
H	-3.330613	0.221622	2.308027
H	-0.925440	3.469644	0.944695
H	-0.197071	2.809796	-0.517390
H	3.344801	-1.761018	-1.491379
H	3.667080	0.390667	2.206427
H	-5.525077	-0.287832	-1.195772
H	-2.501869	2.035016	-1.297883
H	-4.293557	3.488707	-0.571946
H	-3.224234	4.192232	0.754421

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	1.736851
Cl2	C16	1.728594
O3	C13	1.422700
O3	C6	1.402342
N4	C12	1.349491
N4	C7	1.441801
N4	C11	1.368863
N5	C12	1.307340
N5	C17	1.366698
C6	H20	1.097133
C6	C8	1.512254
C6	C7	1.529663
C7	H21	1.089263
C7	H22	1.090299
C8	C9	1.392107
C8	C10	1.390259
C9	C14	1.384956
C10	H23	1.080827
C10	C15	1.385389
C11	H24	1.077632
C11	C17	1.363125
C12	H25	1.078301
C13	H26	1.090893
C13	H27	1.096112
C13	C18	1.496995
C14	H28	1.080817
C14	C16	1.384392
C15	C16	1.384195
C15	H29	1.080843
C17	H30	1.078572
C18	C19	1.325877
C18	H31	1.086255
C19	H33	1.083905
C19	H32	1.081993

Solvation input


CPCM Dielectric	-0.02616102Eh
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	-1647.09516858	Eh
Nuclear Repulsion	1648.15015578	Eh
Electronic Energy	-3295.24532435	Eh
One Electron Energy	-5532.38632926	Eh
Two Electron Energy	2237.14100491	Eh
Potential Energy	-3289.69576563	Eh
Kinetic Energy	1642.60059705	Eh
Virial Ratio	2.00273625
Dispersion correction	-0.018177764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.56525	26.22512	1.65986
y	14.75642	-14.74031	0.01611
z	4.58135	-4.81779	-0.23644
μ [Debye]			4.26182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09516858	Eh
Final Single Point Energy	-1647.11334634
CPCM Dielectric	-0.02616102	Eh
Nuclear Repulsion	1648.15015578	Eh
Dispersion correction	-0.018177764	Eh

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