imazalil_CONF12_gas

Title:	imazalil_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212637
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_CONF12_gas
Cl	-0.186937	-0.590063	-2.068435
Cl	4.068116	-2.240125	0.702844
O	-0.543648	2.564882	0.940627
N	-2.327398	-0.587295	0.555453
N	-3.324498	-2.063124	-0.747161
C	-0.774856	1.327493	0.315293
C	-1.941682	0.693047	1.083086
C	0.452431	0.444207	0.361911
C	0.783441	-0.454707	-0.647175
C	1.278549	0.483017	1.482110
C	-1.782997	-1.807105	0.858335
C	-3.242954	-0.806926	-0.421311
C	0.230669	3.458710	0.180679
C	1.891908	-1.283551	-0.551209
C	2.389584	-0.331363	1.603353
C	2.687854	-1.214282	0.577460
C	-2.415402	-2.699538	0.043674
C	-0.539088	4.187113	-0.879052
C	-1.858931	4.226911	-0.990421
H	-1.084558	1.471049	-0.726795
H	-1.673066	0.583244	2.135474
H	-2.801750	1.363406	1.039379
H	1.046568	1.178376	2.278637
H	-1.016278	-1.925943	1.605305
H	-3.825841	-0.003696	-0.848134
H	0.651689	4.184524	0.883435
H	1.090186	2.949748	-0.277246
H	2.124660	-1.974800	-1.348442
H	3.016724	-0.280483	2.482134
H	-2.266296	-3.766084	-0.010266
H	0.074074	4.733457	-1.589198
H	-2.336306	4.787247	-1.781741
H	-2.513036	3.713319	-0.298130

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	1.726249
Cl2	C16	1.724296
O3	C13	1.405708
O3	C6	1.405572
N4	C7	1.437515
N4	C11	1.369688
N4	C12	1.356668
N5	C17	1.362681
N5	C12	1.300331
C6	C7	1.534116
C6	C8	1.512812
C6	H20	1.096572
C7	H21	1.091665
C7	H22	1.091333
C8	C10	1.392416
C8	C9	1.391355
C9	C14	1.387404
C10	C15	1.382864
C10	H23	1.082495
C11	C17	1.363835
C11	H24	1.077007
C12	H25	1.080330
C13	C18	1.498708
C13	H27	1.098866
C13	H26	1.094500
C14	C16	1.382831
C14	H28	1.080546
C15	C16	1.385990
C15	H29	1.080810
C17	H30	1.078268
C18	C19	1.325131
C18	H31	1.085710
C19	H33	1.082080
C19	H32	1.080764

Total SCF energy

	Value	Units
Total Energy	-1647.08069393	Eh
Nuclear Repulsion	1699.60728732	Eh
Electronic Energy	-3346.68798125	Eh
One Electron Energy	-5635.43103530	Eh
Two Electron Energy	2288.74305405	Eh
Potential Energy	-3289.70253098	Eh
Kinetic Energy	1642.62183706	Eh
Virial Ratio	2.00271448
Dispersion correction	-0.019039788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.38571	15.17038	0.78467
y	19.94337	-18.49200	1.45138
z	5.03864	-4.30230	0.73634
μ [Debye]			4.59243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08069393	Eh
Final Single Point Energy	-1647.09973371
Nuclear Repulsion	1699.60728732	Eh
Dispersion correction	-0.019039788	Eh

Report data

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