imazalil_CONF82_gas

Title:	imazalil_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437149
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF82_gas
Cl	0.468791	-1.948948	-1.914118
Cl	5.222619	-0.759399	0.233265
O	-1.065709	1.482492	0.399517
N	-2.870337	-0.764087	0.603854
N	-4.963342	-0.088058	0.762119
C	-0.719266	0.218907	-0.082512
C	-1.445749	-0.804116	0.791689
C	0.774502	-0.020363	-0.029296
C	1.399053	-0.986705	-0.811092
C	1.574696	0.705982	0.846590
C	-3.582510	-1.477127	-0.324325
C	-3.753038	0.062065	1.217048
C	-0.903669	2.527671	-0.521902
C	2.762053	-1.224723	-0.742065
C	2.938893	0.490735	0.937692
C	3.524931	-0.476594	0.138129
C	-4.870560	-1.045506	-0.203288
C	-1.175677	3.842999	0.124560
C	-1.516401	4.034672	1.390645
H	-1.068773	0.092303	-1.117516
H	-1.090401	-1.809138	0.565673
H	-1.211004	-0.610826	1.840398
H	1.117995	1.466282	1.466420
H	-3.118691	-2.214075	-0.958789
H	-3.448447	0.751585	1.989295
H	0.115371	2.539016	-0.937735
H	-1.582976	2.392941	-1.377038
H	3.218528	-1.980174	-1.365601
H	3.540226	1.070688	1.623413
H	-5.734980	-1.380361	-0.754429
H	-1.075255	4.695278	-0.539550
H	-1.694365	5.030751	1.770830
H	-1.634298	3.219460	2.090372

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	1.734349
Cl2	C16	1.723709
O3	C6	1.396074
O3	C13	1.402736
N4	C7	1.437475
N4	C11	1.370085
N4	C12	1.355616
N5	C12	1.301666
N5	C17	1.362837
C6	C8	1.513745
C6	H20	1.099735
C6	C7	1.529242
C7	H21	1.089690
C7	H22	1.091905
C8	C9	1.391074
C8	C10	1.391066
C9	C14	1.385347
C10	C15	1.384075
C10	H23	1.082045
C11	H24	1.077388
C11	C17	1.363825
C12	H25	1.079157
C13	H26	1.100676
C13	H27	1.100394
C13	C18	1.490634
C14	C16	1.384349
C14	H28	1.080682
C15	H29	1.080815
C15	C16	1.385087
C17	H30	1.078474
C18	H31	1.085130
C18	C19	1.325067
C19	H32	1.080919
C19	H33	1.080781

Total SCF energy

	Value	Units
Total Energy	-1647.08467763	Eh
Nuclear Repulsion	1633.34008945	Eh
Electronic Energy	-3280.42476708	Eh
One Electron Energy	-5502.49537828	Eh
Two Electron Energy	2222.07061120	Eh
Potential Energy	-3289.69981216	Eh
Kinetic Energy	1642.61513453	Eh
Virial Ratio	2.00272099
Dispersion correction	-0.016856546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.56437	22.02304	1.45867
y	16.11824	-16.00072	0.11753
z	6.19121	-6.44088	-0.24968
μ [Debye]			3.77341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08467763	Eh
Final Single Point Energy	-1647.10153418
Nuclear Repulsion	1633.34008945	Eh
Dispersion correction	-0.016856546	Eh

Report data

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