imazalil_CONF115_gas

Title:	imazalil_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437181
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF115_gas
Cl	0.716751	-1.973801	-1.877068
Cl	5.297465	-0.986896	0.702421
O	-0.865560	1.491723	0.368109
N	-2.800516	-0.585934	0.419278
N	-4.769179	-0.622015	-0.577902
C	-0.548257	0.224793	-0.133948
C	-1.392852	-0.813122	0.616273
C	0.922734	-0.068358	0.047230
C	1.575581	-1.059125	-0.679510
C	1.672929	0.630205	0.987478
C	-3.593722	0.303322	1.091990
C	-3.560478	-1.104620	-0.578160
C	-1.471692	2.373203	-0.558725
C	2.917031	-1.350590	-0.491708
C	3.013168	0.358399	1.199611
C	3.627995	-0.634452	0.455406
C	-4.803262	0.259568	0.461582
C	-1.783491	3.649555	0.146353
C	-3.010006	4.137330	0.262077
H	-0.795708	0.154316	-1.201667
H	-1.149984	-1.820743	0.278569
H	-1.164980	-0.764465	1.681990
H	1.196321	1.413400	1.559923
H	-3.233317	0.878176	1.927324
H	-3.172127	-1.841517	-1.266377
H	-0.789306	2.564226	-1.398887
H	-2.390907	1.941145	-0.971429
H	3.397098	-2.121376	-1.077520
H	3.574783	0.915960	1.935757
H	-5.698252	0.807918	0.709608
H	-0.940645	4.190206	0.564554
H	-3.202323	5.077619	0.760081
H	-3.869349	3.610807	-0.134483

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	1.734464
Cl2	C16	1.724054
O3	C6	1.399233
O3	C13	1.415424
N4	C12	1.357004
N4	C7	1.439423
N4	C11	1.368391
N5	C17	1.363406
N5	C12	1.301486
C6	C8	1.510820
C6	H20	1.098282
C6	C7	1.534093
C7	H21	1.090105
C7	H22	1.090892
C8	C9	1.391395
C8	C10	1.390989
C9	C14	1.385536
C10	C15	1.383878
C10	H23	1.080853
C11	C17	1.364667
C11	H24	1.076165
C12	H25	1.080498
C13	C18	1.491116
C13	H27	1.096337
C13	H26	1.099096
C14	C16	1.383961
C14	H28	1.080625
C15	H29	1.080831
C15	C16	1.384777
C17	H30	1.078523
C18	C19	1.325012
C18	H31	1.085166
C19	H32	1.081266
C19	H33	1.083031

Total SCF energy

	Value	Units
Total Energy	-1647.08270777	Eh
Nuclear Repulsion	1631.26101653	Eh
Electronic Energy	-3278.34372430	Eh
One Electron Energy	-5498.46273490	Eh
Two Electron Energy	2220.11901060	Eh
Potential Energy	-3289.70664531	Eh
Kinetic Energy	1642.62393754	Eh
Virial Ratio	2.00271442
Dispersion correction	-0.017284386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.15607	26.18500	1.02893
y	18.06528	-17.52955	0.53573
z	4.76302	-4.27390	0.48912
μ [Debye]			3.19998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08270777	Eh
Final Single Point Energy	-1647.09999216
Nuclear Repulsion	1631.26101653	Eh
Dispersion correction	-0.017284386	Eh

Report data

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