imazalil_CONF31_gas

Title:	imazalil_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212621
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_CONF31_gas
Cl	-0.510005	-1.068807	-2.100472
Cl	4.112195	-1.996850	0.409219
O	-0.748485	2.563648	0.330874
N	-2.393309	-0.659988	0.677512
N	-2.358733	-2.865116	0.617268
C	-0.959431	1.229485	-0.037063
C	-1.988901	0.689044	0.964977
C	0.319033	0.421382	0.014509
C	0.596197	-0.634276	-0.847377
C	1.258676	0.705865	1.002573
C	-3.410448	-1.045477	-0.154355
C	-1.793401	-1.799575	1.105023
C	-0.065774	3.329375	-0.625008
C	1.758335	-1.384097	-0.733763
C	2.425586	-0.023084	1.136696
C	2.665826	-1.070710	0.261295
C	-3.370212	-2.408032	-0.172793
C	0.127914	4.725824	-0.140448
C	-0.278394	5.211310	1.023271
H	-1.391326	1.172010	-1.045768
H	-1.570877	0.728421	1.972783
H	-2.868728	1.333624	0.954549
H	1.073325	1.530098	1.679755
H	-4.056682	-0.333669	-0.639745
H	-0.950487	-1.783157	1.780224
H	0.916182	2.892826	-0.859666
H	-0.623314	3.347102	-1.574563
H	1.945035	-2.203843	-1.412467
H	3.140034	0.219513	1.910429
H	-4.019120	-3.082145	-0.708580
H	0.657226	5.368740	-0.836192
H	-0.089152	6.241854	1.288696
H	-0.811410	4.612118	1.747594

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	1.727063
Cl2	C16	1.723833
O3	C13	1.402192
O3	C6	1.399952
N4	C7	1.437383
N4	C11	1.369371
N4	C12	1.356950
N5	C17	1.362429
N5	C12	1.301108
C6	C7	1.534917
C6	C8	1.513328
C6	H20	1.098782
C7	H21	1.091773
C7	H22	1.090728
C8	C10	1.392885
C8	C9	1.390712
C9	C14	1.387698
C10	C15	1.382402
C10	H23	1.082724
C11	C17	1.363274
C11	H24	1.076983
C12	H25	1.080125
C13	C18	1.490766
C13	H27	1.101281
C13	H26	1.099944
C14	C16	1.382712
C14	H28	1.080500
C15	C16	1.386204
C15	H29	1.080718
C17	H30	1.078229
C18	C19	1.324773
C18	H31	1.085160
C19	H32	1.080872
C19	H33	1.080639

Total SCF energy

	Value	Units
Total Energy	-1647.08156382	Eh
Nuclear Repulsion	1682.91899960	Eh
Electronic Energy	-3330.00056342	Eh
One Electron Energy	-5602.04967801	Eh
Two Electron Energy	2272.04911459	Eh
Potential Energy	-3289.70514188	Eh
Kinetic Energy	1642.62357806	Eh
Virial Ratio	2.00271394
Dispersion correction	-0.018243041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.26317	13.37184	0.10868
y	22.98663	-21.23518	1.75145
z	6.22789	-6.33544	-0.10756
μ [Debye]			4.46876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08156382	Eh
Final Single Point Energy	-1647.09980686
Nuclear Repulsion	1682.9189996	Eh
Dispersion correction	-0.018243041	Eh

Report data

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