imazalil_CONF85_gas

Title:	imazalil_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212589
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_CONF85_gas
Cl	0.616076	-1.960749	-1.781116
Cl	5.223729	-0.801284	0.678837
O	-1.036278	1.499373	0.397461
N	-2.878324	-0.749836	0.522902
N	-4.805667	-1.330629	-0.382599
C	-0.677751	0.218585	-0.032149
C	-1.469461	-0.780865	0.811440
C	0.807342	-0.034479	0.119700
C	1.476742	-1.004018	-0.620113
C	1.551671	0.682928	1.050269
C	-3.787066	0.203787	0.897016
C	-3.549822	-1.641661	-0.248987
C	-0.845814	2.510491	-0.571550
C	2.831126	-1.249081	-0.460908
C	2.904910	0.458803	1.233782
C	3.537876	-0.508395	0.470748
C	-4.967168	-0.179797	0.330111
C	-1.147125	3.830155	0.053758
C	-2.047601	4.681382	-0.414923
H	-0.963942	0.071218	-1.083367
H	-1.107379	-1.791066	0.620312
H	-1.300451	-0.574586	1.870443
H	1.057497	1.441377	1.642581
H	-3.518947	1.046907	1.508865
H	-3.060660	-2.504160	-0.678214
H	0.191693	2.502873	-0.935336
H	-1.496109	2.338870	-1.438813
H	3.324163	-2.005284	-1.054916
H	3.461791	1.031075	1.962193
H	-5.924151	0.312306	0.400650
H	-0.561796	4.090963	0.929767
H	-2.215860	5.642407	0.051004
H	-2.654122	4.451570	-1.282101

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	1.733207
Cl2	C16	1.723713
O3	C13	1.413371
O3	C6	1.397685
N4	C7	1.438441
N4	C11	1.369369
N4	C12	1.357230
N5	C17	1.363251
N5	C12	1.300669
C6	C7	1.528839
C6	C8	1.514134
C6	H20	1.099401
C7	H22	1.092064
C7	H21	1.090018
C8	C9	1.391196
C8	C10	1.390920
C9	C14	1.385553
C10	C15	1.383895
C10	H23	1.081798
C11	C17	1.364243
C11	H24	1.075685
C12	H25	1.080472
C13	C18	1.491077
C13	H26	1.099463
C13	H27	1.097489
C14	C16	1.384231
C14	H28	1.080636
C15	C16	1.385041
C15	H29	1.080830
C17	H30	1.078405
C18	C19	1.324804
C18	H31	1.085368
C19	H33	1.082903
C19	H32	1.081188

Total SCF energy

	Value	Units
Total Energy	-1647.08429604	Eh
Nuclear Repulsion	1622.49870487	Eh
Electronic Energy	-3269.58300092	Eh
One Electron Energy	-5480.82920517	Eh
Two Electron Energy	2211.24620425	Eh
Potential Energy	-3289.70451013	Eh
Kinetic Energy	1642.62021409	Eh
Virial Ratio	2.00271766
Dispersion correction	-0.016375162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.86738	23.21895	1.35157
y	18.79957	-17.88089	0.91868
z	3.73014	-3.30318	0.42696
μ [Debye]			4.29331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08429604	Eh
Final Single Point Energy	-1647.10067121
Nuclear Repulsion	1622.49870487	Eh
Dispersion correction	-0.016375162	Eh

Report data

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