imazalil_CONF47_water

Title:	imazalil_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437081
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_CONF47_water
Cl	-0.330473	-0.542480	-2.110222
Cl	3.965098	-2.240848	0.571073
O	-0.697118	2.545790	0.943721
N	-2.351733	-0.685710	0.670048
N	-3.256713	-2.228774	-0.621294
C	-0.910929	1.293729	0.340006
C	-2.016472	0.627692	1.166145
C	0.338120	0.441291	0.335413
C	0.661857	-0.433612	-0.695234
C	1.182571	0.463629	1.442695
C	-1.729072	-1.864904	0.979592
C	-3.242913	-0.960171	-0.307328
C	0.150903	3.432425	0.224989
C	1.772311	-1.263033	-0.637370
C	2.299926	-0.346729	1.530396
C	2.581027	-1.209211	0.482893
C	-2.305504	-2.802952	0.177480
C	-0.491868	3.996489	-1.002722
C	-0.751025	5.288494	-1.158940
H	-1.282900	1.413108	-0.683534
H	-1.706957	0.540436	2.208067
H	-2.912530	1.247449	1.137745
H	0.963422	1.132514	2.264921
H	-0.961909	-1.932840	1.732743
H	-3.867685	-0.194123	-0.740871
H	0.401276	4.236074	0.918994
H	1.090580	2.932937	-0.040413
H	1.996275	-1.937644	-1.451807
H	2.936247	-0.305534	2.403016
H	-2.088516	-3.858740	0.139334
H	-0.728026	3.309251	-1.809897
H	-1.194881	5.671535	-2.068597
H	-0.525027	6.013877	-0.385776

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	1.731693
Cl2	C16	1.728497
O3	C13	1.421913
O3	C6	1.406358
N4	C11	1.368949
N4	C12	1.350850
N4	C7	1.443446
N5	C17	1.368400
N5	C12	1.306950
C6	H20	1.095558
C6	C7	1.532428
C6	C8	1.512215
C7	H21	1.090419
C7	H22	1.089874
C8	C10	1.392720
C8	C9	1.390142
C9	C14	1.387226
C10	H23	1.082353
C10	C15	1.383060
C11	C17	1.362201
C11	H24	1.077214
C12	H25	1.079411
C13	H26	1.090954
C13	C18	1.496194
C13	H27	1.096777
C14	C16	1.382717
C14	H28	1.081003
C15	C16	1.385697
C15	H29	1.080772
C17	H30	1.078530
C18	C19	1.326968
C18	H31	1.086093
C19	H32	1.082222
C19	H33	1.083992

Solvation input


CPCM Dielectric	-0.02882255Eh
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	-1647.09444363	Eh
Nuclear Repulsion	1692.71490682	Eh
Electronic Energy	-3339.80935045	Eh
One Electron Energy	-5621.68462186	Eh
Two Electron Energy	2281.87527141	Eh
Potential Energy	-3289.69414825	Eh
Kinetic Energy	1642.59970463	Eh
Virial Ratio	2.00273636
Dispersion correction	-0.018721727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.37099	13.34264	0.97165
y	20.90775	-18.84005	2.06770
z	5.49989	-4.31673	1.18316
μ [Debye]			6.53957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09444363	Eh
Final Single Point Energy	-1647.11316535
CPCM Dielectric	-0.02882255	Eh
Nuclear Repulsion	1692.71490682	Eh
Dispersion correction	-0.018721727	Eh

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