imazalil_CONF37_octanol

Title:	imazalil_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212553
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_CONF37_octanol
Cl	0.883389	0.303456	-2.742721
Cl	3.722504	-2.666641	0.680472
O	-1.006982	1.955754	0.871262
N	-2.360570	-0.578158	0.165164
N	-2.415247	-2.577788	1.091595
C	-0.755432	1.244616	-0.312362
C	-2.000199	0.465827	-0.761189
C	0.396432	0.302594	-0.067888
C	1.173900	-0.199308	-1.106977
C	0.679526	-0.156006	1.215993
C	-2.977783	-0.427212	1.376105
C	-2.035248	-1.885487	0.051572
C	-1.577054	3.240564	0.688873
C	2.199568	-1.107497	-0.894891
C	1.693430	-1.066019	1.460126
C	2.447766	-1.533528	0.397697
C	-3.006603	-1.674666	1.928449
C	-0.596201	4.212740	0.113991
C	-0.817739	4.925256	-0.982780
H	-0.497769	1.931140	-1.128942
H	-2.844575	1.145241	-0.886384
H	-1.821322	0.013090	-1.736204
H	0.097507	0.201378	2.053668
H	-3.349238	0.521608	1.724071
H	-1.528254	-2.272528	-0.819828
H	-2.483609	3.202447	0.071833
H	-1.885911	3.563301	1.685861
H	2.790884	-1.471443	-1.723369
H	1.887077	-1.403607	2.468831
H	-3.426376	-1.966729	2.878789
H	0.338070	4.327830	0.656405
H	-0.092829	5.640264	-1.350511
H	-1.739533	4.834472	-1.547431

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	1.735750
Cl2	C16	1.728833
O3	C13	1.417387
O3	C6	1.403553
N4	C7	1.441493
N4	C11	1.367521
N4	C12	1.351979
N5	C17	1.365890
N5	C12	1.305882
C6	C7	1.535384
C6	C8	1.507967
C6	H20	1.097501
C7	H21	1.090985
C7	H22	1.089781
C8	C10	1.392410
C8	C9	1.391427
C9	C14	1.386284
C10	C15	1.384098
C10	H23	1.080819
C11	C17	1.364572
C11	H24	1.076717
C12	H25	1.079899
C13	C18	1.495890
C13	H26	1.097284
C13	H27	1.092491
C14	C16	1.383434
C14	H28	1.080966
C15	C16	1.384320
C15	H29	1.081180
C17	H30	1.079192
C18	C19	1.326524
C18	H31	1.086426
C19	H33	1.084793
C19	H32	1.082570

Solvation input


CPCM Dielectric	-0.02431117Eh
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	-1647.10490474	Eh
Nuclear Repulsion	1680.63897908	Eh
Electronic Energy	-3327.74388382	Eh
One Electron Energy	-5597.80778478	Eh
Two Electron Energy	2270.06390097	Eh
Potential Energy	-3289.70059131	Eh
Kinetic Energy	1642.59568657	Eh
Virial Ratio	2.00274518
Dispersion correction	-0.018380426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.00086	19.45593	-0.54493
y	20.39506	-17.76444	2.63062
z	5.05609	-5.88514	-0.82904
μ [Debye]			7.14622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10490474	Eh
Final Single Point Energy	-1647.12328517
CPCM Dielectric	-0.02431117	Eh
Nuclear Repulsion	1680.63897908	Eh
Dispersion correction	-0.018380426	Eh

Report data

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