imazalil_CONF19_octanol

Title:	imazalil_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212570
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_CONF19_octanol
Cl	0.391227	-0.194899	-3.151531
Cl	3.778463	-2.466469	0.311562
O	-1.161953	2.044580	0.317382
N	-2.397949	-0.610672	0.381354
N	-2.800863	-1.226519	2.458569
C	-0.975659	1.105461	-0.704224
C	-2.235714	0.241574	-0.771965
C	0.249449	0.246231	-0.474693
C	0.914778	-0.401471	-1.509429
C	0.710896	0.017387	0.818704
C	-1.995409	-1.913732	0.486008
C	-2.866261	-0.246266	1.596410
C	-0.252890	3.130465	0.279816
C	1.999303	-1.236365	-1.286720
C	1.790827	-0.807897	1.076257
C	2.427289	-1.429446	0.014776
C	-2.257820	-2.276658	1.773771
C	-0.541062	4.026875	1.435791
C	-0.698248	5.339929	1.330804
H	-0.894041	1.613385	-1.674691
H	-3.109403	0.886739	-0.872006
H	-2.199867	-0.386467	-1.660915
H	0.215371	0.495902	1.653145
H	-1.575985	-2.455825	-0.345460
H	-3.249553	0.743572	1.789587
H	0.783308	2.772083	0.347229
H	-0.341636	3.676938	-0.668013
H	2.496239	-1.724298	-2.113583
H	2.123793	-0.965046	2.092825
H	-2.086182	-3.235496	2.238406
H	-0.577507	3.553893	2.413496
H	-0.863892	5.959601	2.202731
H	-0.666417	5.848141	0.373284

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	1.735879
Cl2	C16	1.728922
O3	C13	1.416670
O3	C6	1.400117
N4	C7	1.443187
N4	C11	1.367829
N4	C12	1.352209
N5	C17	1.366249
N5	C12	1.307093
C6	C7	1.529257
C6	C8	1.513886
C6	H20	1.098387
C7	H21	1.090678
C7	H22	1.089015
C8	C10	1.392185
C8	C9	1.390273
C9	C14	1.386666
C10	C15	1.383358
C10	H23	1.082041
C11	C17	1.363418
C11	H24	1.077553
C12	H25	1.078893
C13	C18	1.490930
C13	H26	1.098494
C13	H27	1.097674
C14	C16	1.383598
C14	H28	1.081077
C15	C16	1.384973
C15	H29	1.081190
C17	H30	1.079220
C18	C19	1.326590
C18	H31	1.086714
C19	H33	1.084499
C19	H32	1.082445

Solvation input


CPCM Dielectric	-0.02338352Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.10626830	Eh
Nuclear Repulsion	1673.84634812	Eh
Electronic Energy	-3320.95261642	Eh
One Electron Energy	-5583.80776445	Eh
Two Electron Energy	2262.85514803	Eh
Potential Energy	-3289.69360268	Eh
Kinetic Energy	1642.58733438	Eh
Virial Ratio	2.00275111
Dispersion correction	-0.018100033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.02918	15.49655	0.46737
y	19.36743	-18.09909	1.26834
z	9.29263	-11.00779	-1.71516
μ [Debye]			5.55072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.1062683	Eh
Final Single Point Energy	-1647.12436833
CPCM Dielectric	-0.02338352	Eh
Nuclear Repulsion	1673.84634812	Eh
Dispersion correction	-0.018100033	Eh

Report data

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