imazalil_CONF57_gas

Title:	imazalil_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212604
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_CONF57_gas
Cl	0.395765	-1.549687	-2.097251
Cl	5.155669	-0.494237	0.105439
O	-1.250630	1.241970	0.905248
N	-2.909511	-1.091062	0.684455
N	-5.017097	-0.574367	1.078583
C	-0.841978	0.133709	0.159508
C	-1.476902	-1.100961	0.805754
C	0.663736	-0.018229	0.128883
C	1.310930	-0.769981	-0.846308
C	1.455859	0.575152	1.106080
C	-3.633864	-1.568420	-0.375768
C	-3.794608	-0.494235	1.519326
C	-1.499417	2.426537	0.173129
C	2.687710	-0.925076	-0.867617
C	2.832416	0.435547	1.112751
C	3.440878	-0.315207	0.120321
C	-4.930210	-1.240045	-0.107439
C	-0.261425	3.108741	-0.322110
C	0.114279	4.318033	0.069543
H	-1.216882	0.204080	-0.872140
H	-1.090579	-2.009862	0.344840
H	-1.203457	-1.134498	1.862023
H	0.982345	1.177055	1.869182
H	-3.171753	-2.094558	-1.194475
H	-3.482613	-0.020859	2.437505
H	-2.166437	2.204315	-0.670788
H	-2.045044	3.086941	0.848759
H	3.161569	-1.509174	-1.643474
H	3.426962	0.911308	1.879718
H	-5.804344	-1.458500	-0.699990
H	0.339818	2.579085	-1.054806
H	1.001848	4.793269	-0.325110
H	-0.455677	4.885377	0.795452

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	1.735029
Cl2	C16	1.724176
O3	C13	1.414600
O3	C6	1.396913
N4	C7	1.437769
N4	C11	1.369902
N4	C12	1.355215
N5	C17	1.362837
N5	C12	1.301981
C6	C7	1.531396
C6	C8	1.513670
C6	H20	1.099910
C7	H22	1.091605
C7	H21	1.089857
C8	C9	1.391039
C8	C10	1.390854
C9	C14	1.385652
C10	C15	1.383634
C10	H23	1.081123
C11	C17	1.363944
C11	H24	1.077334
C12	H25	1.079110
C13	C18	1.497761
C13	H26	1.098405
C13	H27	1.091017
C14	C16	1.383916
C14	H28	1.080586
C15	C16	1.385198
C15	H29	1.080774
C17	H30	1.078401
C18	C19	1.325493
C18	H31	1.085759
C19	H33	1.083362
C19	H32	1.081378

Total SCF energy

	Value	Units
Total Energy	-1647.08226026	Eh
Nuclear Repulsion	1642.63694917	Eh
Electronic Energy	-3289.71920943	Eh
One Electron Energy	-5521.17825794	Eh
Two Electron Energy	2231.45904851	Eh
Potential Energy	-3289.70610617	Eh
Kinetic Energy	1642.62384591	Eh
Virial Ratio	2.00271420
Dispersion correction	-0.017303164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.74981	20.07867	1.32885
y	13.97906	-13.63943	0.33963
z	5.90018	-6.14191	-0.24173
μ [Debye]			3.53998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08226026	Eh
Final Single Point Energy	-1647.09956343
Nuclear Repulsion	1642.63694917	Eh
Dispersion correction	-0.017303164	Eh

Report data

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