imazalil_CONF35_water

Title:	imazalil_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212485
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_CONF35_water
Cl	0.453386	0.390659	-2.819682
Cl	3.713977	-2.605702	0.180412
O	-1.078636	1.901119	1.035688
N	-2.412614	-0.638884	0.312346
N	-2.788831	-1.742581	2.185496
C	-0.903861	1.250331	-0.198458
C	-2.180859	0.484173	-0.564342
C	0.281146	0.320907	-0.109431
C	0.939680	-0.145646	-1.242566
C	0.717725	-0.159932	1.121566
C	-1.984173	-1.921712	0.102064
C	-2.865490	-0.582920	1.584183
C	-1.344477	3.292031	0.934393
C	1.995424	-1.041104	-1.172941
C	1.765974	-1.057473	1.225796
C	2.397719	-1.489690	0.072437
C	-2.234977	-2.587851	1.263254
C	-0.129006	4.055952	0.516357
C	-0.074272	4.819686	-0.567339
H	-0.730857	1.979555	-0.999028
H	-3.034746	1.161174	-0.520831
H	-2.124229	0.115699	-1.587212
H	0.231044	0.169015	2.028624
H	-1.561052	-2.240806	-0.836008
H	-3.266924	0.321283	2.013150
H	-2.178616	3.490102	0.250626
H	-1.663784	3.602715	1.931140
H	2.491256	-1.377145	-2.072627
H	2.081604	-1.411911	2.196895
H	-2.048828	-3.627678	1.480772
H	0.744006	3.955519	1.154638
H	0.821877	5.365457	-0.833116
H	-0.927011	4.934685	-1.226954

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	1.735339
Cl2	C16	1.729068
O3	C13	1.419707
O3	C6	1.406125
N4	C7	1.443450
N4	C11	1.368732
N4	C12	1.351221
N5	C17	1.368125
N5	C12	1.308536
C6	C7	1.533490
C6	C8	1.508641
C6	H20	1.096636
C7	H21	1.090572
C7	H22	1.088689
C8	C10	1.391819
C8	C9	1.391163
C9	C14	1.386105
C10	C15	1.383933
C10	H23	1.080657
C11	C17	1.361986
C11	H24	1.077419
C12	H25	1.078307
C13	C18	1.495225
C13	H26	1.096612
C13	H27	1.091781
C14	C16	1.383487
C14	H28	1.080837
C15	C16	1.384251
C15	H29	1.080871
C17	H30	1.078520
C18	C19	1.326907
C18	H31	1.086112
C19	H33	1.084196
C19	H32	1.082398

Solvation input


CPCM Dielectric	-0.02750744Eh
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	-1647.09504838	Eh
Nuclear Repulsion	1689.57930430	Eh
Electronic Energy	-3336.67435268	Eh
One Electron Energy	-5615.65891367	Eh
Two Electron Energy	2278.98456099	Eh
Potential Energy	-3289.70046893	Eh
Kinetic Energy	1642.60542055	Eh
Virial Ratio	2.00273324
Dispersion correction	-0.018687342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.21631	16.11236	-0.10396
y	18.48009	-16.42867	2.05142
z	6.48708	-8.06934	-1.58226
μ [Debye]			6.59040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09504838	Eh
Final Single Point Energy	-1647.11373572
CPCM Dielectric	-0.02750744	Eh
Nuclear Repulsion	1689.5793043	Eh
Dispersion correction	-0.018687342	Eh

Report data

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