imazalil_CONF50_octanol

Title:	imazalil_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212546
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_CONF50_octanol
Cl	0.643052	-1.066053	-2.214516
Cl	5.261595	-0.793088	0.474481
O	-1.035312	1.233188	1.156597
N	-2.837450	-0.894218	0.497236
N	-4.893578	-0.342701	1.064871
C	-0.674718	0.234335	0.239824
C	-1.409452	-1.062421	0.602213
C	0.817061	0.001882	0.277691
C	1.496955	-0.602290	-0.776149
C	1.562713	0.350473	1.399558
C	-3.560758	-0.847378	-0.662918
C	-3.682901	-0.571221	1.500606
C	-1.842272	2.283843	0.647968
C	2.859486	-0.851562	-0.733530
C	2.924641	0.112753	1.474396
C	3.561849	-0.488450	0.402529
C	-4.828845	-0.510811	-0.288891
C	-1.142044	3.102045	-0.389820
C	-1.622070	3.293162	-1.611970
H	-0.958312	0.524589	-0.779470
H	-1.096857	-1.880906	-0.045892
H	-1.166649	-1.350476	1.625640
H	1.072024	0.824331	2.238214
H	-3.127371	-1.065334	-1.625530
H	-3.358218	-0.527638	2.529052
H	-2.793329	1.906517	0.253301
H	-2.079168	2.903670	1.515719
H	3.359988	-1.318456	-1.570568
H	3.476833	0.396341	2.359631
H	-5.694904	-0.389939	-0.921437
H	-0.201769	3.558696	-0.095127
H	-1.106657	3.909631	-2.337432
H	-2.554975	2.843800	-1.934207

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	1.735836
Cl2	C16	1.728328
O3	C13	1.419071
O3	C6	1.402928
N4	C7	1.441697
N4	C11	1.367964
N4	C12	1.351246
N5	C17	1.365695
N5	C12	1.306838
C6	C7	1.533863
C6	C8	1.510256
C6	H20	1.097102
C7	H22	1.090565
C7	H21	1.089804
C8	C9	1.392070
C8	C10	1.391437
C9	C14	1.385801
C10	C15	1.384543
C10	H23	1.081046
C11	C17	1.364265
C11	H24	1.077938
C12	H25	1.079361
C13	C18	1.495586
C13	H26	1.096652
C13	H27	1.092381
C14	C16	1.384122
C14	H28	1.081261
C15	C16	1.384333
C15	H29	1.081193
C17	H30	1.079251
C18	C19	1.326877
C18	H31	1.086044
C19	H33	1.084470
C19	H32	1.082580

Solvation input


CPCM Dielectric	-0.02129205Eh
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	-1647.10565620	Eh
Nuclear Repulsion	1649.43845428	Eh
Electronic Energy	-3296.54411048	Eh
One Electron Energy	-5534.96199306	Eh
Two Electron Energy	2238.41788258	Eh
Potential Energy	-3289.69422575	Eh
Kinetic Energy	1642.58856955	Eh
Virial Ratio	2.00274998
Dispersion correction	-0.017786764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.26487	24.58008	1.31522
y	12.19242	-12.07826	0.11416
z	3.32481	-3.67370	-0.34890
μ [Debye]			3.47080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.1056562	Eh
Final Single Point Energy	-1647.12344296
CPCM Dielectric	-0.02129205	Eh
Nuclear Repulsion	1649.43845428	Eh
Dispersion correction	-0.017786764	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License