imazalil_CONF80_gas

Title:	imazalil_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212591
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_CONF80_gas
Cl	0.553840	-2.076065	-1.697077
Cl	5.223418	-0.639597	0.484801
O	-1.083594	1.532712	0.246210
N	-2.880245	-0.744055	0.557024
N	-4.808508	-1.426915	-0.271962
C	-0.714208	0.232934	-0.110610
C	-1.465697	-0.722461	0.816699
C	0.779484	0.016502	0.015598
C	1.438436	-1.008399	-0.656005
C	1.543072	0.828054	0.848024
C	-3.809307	0.201011	0.901746
C	-3.541303	-1.694067	-0.151727
C	-0.922064	2.484361	-0.771253
C	2.800610	-1.221833	-0.522256
C	2.905603	0.638872	1.001442
C	3.526971	-0.388420	0.310900
C	-4.989335	-0.245634	0.383383
C	-1.240875	3.851184	-0.269950
C	-1.610849	4.166245	0.962487
H	-1.024637	0.015509	-1.142843
H	-1.083353	-1.734942	0.688118
H	-1.280720	-0.438434	1.854841
H	1.059917	1.634904	1.382885
H	-3.554819	1.082502	1.462879
H	-3.035536	-2.562602	-0.547480
H	0.106589	2.479204	-1.162865
H	-1.576636	2.247913	-1.623737
H	3.284498	-2.024072	-1.060632
H	3.478314	1.285519	1.650921
H	-5.958534	0.221980	0.450221
H	-1.149325	4.631676	-1.017983
H	-1.820935	5.191894	1.230716
H	-1.717476	3.428258	1.744760

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	1.733855
Cl2	C16	1.723735
O3	C13	1.402483
O3	C6	1.397566
N4	C7	1.438347
N4	C11	1.369357
N4	C12	1.357147
N5	C17	1.362938
N5	C12	1.300629
C6	C7	1.528861
C6	C8	1.514558
C6	H20	1.099611
C7	H22	1.092074
C7	H21	1.089880
C8	C9	1.391291
C8	C10	1.390905
C9	C14	1.385266
C10	C15	1.384131
C10	H23	1.081907
C11	C17	1.364059
C11	H24	1.075482
C12	H25	1.080173
C13	C18	1.490352
C13	H26	1.100688
C13	H27	1.100500
C14	C16	1.384314
C14	H28	1.080548
C15	C16	1.385018
C15	H29	1.080728
C17	H30	1.078182
C18	C19	1.324781
C18	H31	1.084944
C19	H32	1.080758
C19	H33	1.080715

Total SCF energy

	Value	Units
Total Energy	-1647.08491842	Eh
Nuclear Repulsion	1631.83731136	Eh
Electronic Energy	-3278.92222977	Eh
One Electron Energy	-5499.43972302	Eh
Two Electron Energy	2220.51749325	Eh
Potential Energy	-3289.70256264	Eh
Kinetic Energy	1642.61764423	Eh
Virial Ratio	2.00271961
Dispersion correction	-0.016845878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.26458	22.63889	1.37430
y	18.18899	-17.28981	0.89918
z	5.22899	-4.94453	0.28446
μ [Debye]			4.23662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08491842	Eh
Final Single Point Energy	-1647.1017643
Nuclear Repulsion	1631.83731136	Eh
Dispersion correction	-0.016845878	Eh

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