imazalil_CONF91_gas

Title:	imazalil_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212584
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_CONF91_gas
Cl	0.734833	-0.329434	-3.116590
Cl	3.784756	-2.600093	0.642130
O	-0.758423	2.188795	0.153654
N	-2.247423	-0.350961	0.218260
N	-2.275354	-2.048424	1.628697
C	-0.640675	1.205779	-0.837887
C	-1.945422	0.400530	-0.968221
C	0.500095	0.289276	-0.479707
C	1.164165	-0.465860	-1.440010
C	0.879200	0.110346	0.847088
C	-2.741803	0.132954	1.400730
C	-1.976289	-1.665189	0.422446
C	-1.351257	3.383183	-0.270099
C	2.176992	-1.352787	-1.112300
C	1.881149	-0.773464	1.204158
C	2.528289	-1.498549	0.217824
C	-2.753029	-0.933938	2.251420
C	-1.681087	4.255026	0.894079
C	-1.506548	3.949947	2.171522
H	-0.440624	1.667229	-1.815070
H	-2.779531	1.068012	-1.196684
H	-1.861872	-0.290999	-1.807244
H	0.373468	0.667640	1.622273
H	-3.038200	1.160183	1.527302
H	-1.563590	-2.288597	-0.357286
H	-0.682429	3.925650	-0.956061
H	-2.277768	3.201327	-0.837337
H	2.680117	-1.918852	-1.882918
H	2.150778	-0.901672	2.242607
H	-3.088609	-0.958756	3.276012
H	-2.102778	5.217734	0.623850
H	-1.779263	4.651426	2.947450
H	-1.085481	3.007693	2.492570

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	1.736047
Cl2	C16	1.723991
O3	C6	1.401192
O3	C13	1.399136
N4	C7	1.436552
N4	C11	1.369971
N4	C12	1.357351
N5	C17	1.363098
N5	C12	1.300519
C6	C7	1.538758
C6	C8	1.506528
C6	H20	1.099019
C7	H21	1.092458
C7	H22	1.090483
C8	C10	1.391446
C8	C9	1.390468
C9	C14	1.385587
C10	C15	1.382939
C10	H23	1.080395
C11	C17	1.364572
C11	H24	1.076602
C12	H25	1.080250
C13	C18	1.491378
C13	H27	1.101478
C13	H26	1.100975
C14	C16	1.383433
C14	H28	1.080470
C15	C16	1.384700
C15	H29	1.080515
C17	H30	1.078433
C18	C19	1.324914
C18	H31	1.085198
C19	H32	1.080977
C19	H33	1.080838

Total SCF energy

	Value	Units
Total Energy	-1647.08108415	Eh
Nuclear Repulsion	1683.68139401	Eh
Electronic Energy	-3330.76247816	Eh
One Electron Energy	-5603.53392455	Eh
Two Electron Energy	2272.77144638	Eh
Potential Energy	-3289.69911357	Eh
Kinetic Energy	1642.61802942	Eh
Virial Ratio	2.00271704
Dispersion correction	-0.018743927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.76258	20.46005	-0.30254
y	21.01844	-19.35529	1.66315
z	8.91353	-9.86231	-0.94878
μ [Debye]			4.92726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08108415	Eh
Final Single Point Energy	-1647.09982808
Nuclear Repulsion	1683.68139401	Eh
Dispersion correction	-0.018743927	Eh

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