imazalil_CONF29_gas

Title:	imazalil_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437171
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_CONF29_gas
Cl	-0.610869	-1.016453	-2.079301
Cl	4.078706	-1.922315	0.310012
O	-0.883611	2.525660	0.478529
N	-2.398780	-0.768144	0.777624
N	-3.411062	-2.495065	-0.151254
C	-1.070418	1.200641	0.068060
C	-2.073110	0.602378	1.064374
C	0.226421	0.421192	0.069274
C	0.510987	-0.595887	-0.835544
C	1.177115	0.692510	1.049837
C	-1.709773	-1.884208	1.172280
C	-3.405790	-1.201197	-0.021696
C	-0.234113	3.340597	-0.474692
C	1.691980	-1.321239	-0.770169
C	2.362072	-0.014583	1.137927
C	2.609592	-1.023911	0.220733
C	-2.353099	-2.934457	0.586583
C	-0.153405	4.728893	0.065078
C	0.966852	5.434365	0.119128
H	-1.515683	1.167214	-0.936173
H	-1.667477	0.672232	2.075145
H	-2.989968	1.193385	1.042963
H	0.984138	1.487659	1.758985
H	-0.847405	-1.831046	1.815273
H	-4.111210	-0.517753	-0.471603
H	0.769987	2.965139	-0.708782
H	-0.804342	3.336703	-1.415773
H	1.885938	-2.110034	-1.482792
H	3.084621	0.215774	1.908021
H	-2.112959	-3.982760	0.664790
H	-1.087661	5.167358	0.400867
H	0.978841	6.452111	0.483946
H	1.916403	5.025606	-0.204758

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	1.726953
Cl2	C16	1.724354
O3	C6	1.399663
O3	C13	1.412303
N4	C7	1.437573
N4	C11	1.369702
N4	C12	1.356656
N5	C12	1.300349
N5	C17	1.362628
C6	C7	1.534911
C6	H20	1.099028
C6	C8	1.513054
C7	H21	1.091364
C7	H22	1.091044
C8	C10	1.392457
C8	C9	1.390728
C9	C14	1.387499
C10	H23	1.082771
C10	C15	1.382702
C11	H24	1.077007
C11	C17	1.363793
C12	H25	1.080338
C13	C18	1.491721
C13	H26	1.097262
C13	H27	1.100368
C14	C16	1.382860
C14	H28	1.080578
C15	C16	1.386093
C15	H29	1.080827
C17	H30	1.078296
C18	C19	1.324986
C18	H31	1.085283
C19	H32	1.081223
C19	H33	1.083344

Total SCF energy

	Value	Units
Total Energy	-1647.08132376	Eh
Nuclear Repulsion	1679.83633212	Eh
Electronic Energy	-3326.91765588	Eh
One Electron Energy	-5595.83793488	Eh
Two Electron Energy	2268.92027900	Eh
Potential Energy	-3289.70732491	Eh
Kinetic Energy	1642.62600115	Eh
Virial Ratio	2.00271232
Dispersion correction	-0.018126243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.03031	10.71516	0.68484
y	22.03942	-20.43103	1.60839
z	7.00620	-6.55561	0.45059
μ [Debye]			4.58859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08132376	Eh
Final Single Point Energy	-1647.09945
Nuclear Repulsion	1679.83633212	Eh
Dispersion correction	-0.018126243	Eh

Report data

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