imazalil_CONF91_octanol

Title:	imazalil_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212519
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_CONF91_octanol
Cl	0.738656	-0.352949	-3.113572
Cl	3.778575	-2.606760	0.664602
O	-0.749982	2.187233	0.151607
N	-2.246316	-0.352299	0.203842
N	-2.270264	-2.045088	1.616062
C	-0.637680	1.207066	-0.844913
C	-1.941255	0.405608	-0.983509
C	0.503699	0.290981	-0.482399
C	1.164075	-0.478082	-1.435579
C	0.888697	0.125582	0.845360
C	-2.748844	0.131872	1.380221
C	-1.967848	-1.660066	0.405566
C	-1.383624	3.371456	-0.260406
C	2.172428	-1.368762	-1.101589
C	1.889047	-0.758083	1.211527
C	2.524570	-1.498948	0.229919
C	-2.761340	-0.931036	2.235781
C	-1.676352	4.247107	0.908107
C	-1.474417	3.950764	2.185174
H	-0.441091	1.672634	-1.819765
H	-2.773288	1.074293	-1.207944
H	-1.864182	-0.283882	-1.823851
H	0.397125	0.694651	1.621595
H	-3.058722	1.156188	1.500918
H	-1.553429	-2.281195	-0.374494
H	-0.753172	3.918334	-0.977025
H	-2.328141	3.170717	-0.786430
H	2.669635	-1.947154	-1.867634
H	2.162664	-0.865323	2.251922
H	-3.101706	-0.950495	3.259639
H	-2.100750	5.209540	0.640189
H	-1.726482	4.662118	2.960981
H	-1.053918	3.009206	2.512791

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	1.735598
Cl2	C16	1.728793
O3	C13	1.404863
O3	C6	1.402281
N4	C7	1.441280
N4	C11	1.367781
N4	C12	1.352217
N5	C17	1.366133
N5	C12	1.305756
C6	C7	1.536506
C6	C8	1.507771
C6	H20	1.098061
C7	H21	1.090775
C7	H22	1.089730
C8	C10	1.392309
C8	C9	1.391440
C9	C14	1.386231
C10	C15	1.384067
C10	H23	1.080751
C11	C17	1.364519
C11	H24	1.076947
C12	H25	1.079832
C13	C18	1.489254
C13	H26	1.100040
C13	H27	1.099595
C14	C16	1.383425
C14	H28	1.081007
C15	C16	1.384314
C15	H29	1.081105
C17	H30	1.079126
C18	C19	1.326460
C18	H31	1.085436
C19	H32	1.082330
C19	H33	1.081981

Solvation input


CPCM Dielectric	-0.02540142Eh
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	-1647.10520283	Eh
Nuclear Repulsion	1683.50519274	Eh
Electronic Energy	-3330.61039557	Eh
One Electron Energy	-5603.30907578	Eh
Two Electron Energy	2272.69868021	Eh
Potential Energy	-3289.69394331	Eh
Kinetic Energy	1642.58874048	Eh
Virial Ratio	2.00274960
Dispersion correction	-0.018762654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.79827	20.19429	-0.60398
y	21.12585	-18.86272	2.26313
z	8.87541	-10.44374	-1.56834
μ [Debye]			7.16508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10520283	Eh
Final Single Point Energy	-1647.12396548
CPCM Dielectric	-0.02540142	Eh
Nuclear Repulsion	1683.50519274	Eh
Dispersion correction	-0.018762654	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License