imazalil_CONF35_gas

Title:	imazalil_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212618
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_CONF35_gas
Cl	0.273198	0.764963	-2.958301
Cl	3.943336	-1.662045	0.083680
O	-1.654574	1.905492	0.810323
N	-2.523136	-0.828827	0.403281
N	-2.917207	-1.766884	2.360955
C	-1.337053	1.209494	-0.364006
C	-2.446732	0.183904	-0.615769
C	0.007203	0.525964	-0.267039
C	0.793726	0.262661	-1.381248
C	0.471655	0.070961	0.963493
C	-1.944009	-2.069582	0.366873
C	-3.086032	-0.701506	1.631708
C	-1.265946	3.264491	0.812975
C	2.006123	-0.403172	-1.290056
C	1.673578	-0.601676	1.085776
C	2.437608	-0.830431	-0.046942
C	-2.203059	-2.629013	1.582992
C	0.207989	3.477590	0.662433
C	0.746443	4.178241	-0.325979
H	-1.338192	1.890406	-1.225594
H	-3.404672	0.703264	-0.680201
H	-2.276606	-0.300503	-1.577759
H	-0.125670	0.244177	1.848583
H	-1.411591	-2.428602	-0.497738
H	-3.609633	0.193238	1.930276
H	-1.796816	3.816979	0.024855
H	-1.608723	3.658866	1.772220
H	2.600479	-0.583681	-2.174221
H	2.008504	-0.950957	2.052089
H	-1.918128	-3.607586	1.935054
H	0.847168	3.031694	1.417290
H	1.814106	4.330987	-0.400016
H	0.138478	4.629900	-1.100992

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	1.735037
Cl2	C16	1.725068
O3	C13	1.413477
O3	C6	1.401528
N4	C7	1.438723
N4	C11	1.369740
N4	C12	1.357238
N5	C17	1.363268
N5	C12	1.302050
C6	C7	1.531864
C6	C8	1.511172
C6	H20	1.098170
C7	H21	1.091575
C7	H22	1.090421
C8	C10	1.391744
C8	C9	1.389032
C9	C14	1.386202
C10	C15	1.382755
C10	H23	1.081751
C11	C17	1.363457
C11	H24	1.076994
C12	H25	1.078827
C13	C18	1.496850
C13	H26	1.099181
C13	H27	1.092327
C14	C16	1.383496
C14	H28	1.080551
C15	C16	1.385323
C15	H29	1.080710
C17	H30	1.078304
C18	C19	1.325822
C18	H31	1.084980
C19	H33	1.083634
C19	H32	1.081072

Total SCF energy

	Value	Units
Total Energy	-1647.08173653	Eh
Nuclear Repulsion	1702.48566097	Eh
Electronic Energy	-3349.56739750	Eh
One Electron Energy	-5641.27970637	Eh
Two Electron Energy	2291.71230887	Eh
Potential Energy	-3289.71372144	Eh
Kinetic Energy	1642.63198491	Eh
Virial Ratio	2.00270892
Dispersion correction	-0.019437954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.79641	15.00855	0.21215
y	13.23604	-11.96454	1.27150
z	7.46451	-8.52449	-1.05998
μ [Debye]			4.24204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08173653	Eh
Final Single Point Energy	-1647.10117448
Nuclear Repulsion	1702.48566097	Eh
Dispersion correction	-0.019437954	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License