azaconazole_CONF8_water

Title:	azaconazole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465162
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C12H12Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
azaconazole_CONF8_water
Cl	-0.656778	1.359500	2.391047
Cl	-3.905513	1.333691	-1.829507
O	0.666475	-1.310196	2.322125
O	1.319777	-2.161121	0.337792
N	2.305741	0.458665	-0.447368
N	2.860546	-0.295802	-1.401690
N	2.106975	1.507753	-2.358043
C	0.911596	-0.988839	0.982732
C	2.085963	0.007767	0.912301
C	-0.337654	-0.411320	0.326216
C	1.108768	-2.645552	2.553576
C	1.002040	-3.264551	1.180391
C	-1.073481	0.640889	0.870646
C	-0.742873	-0.896479	-0.913956
C	-2.172240	1.178958	0.219001
C	-1.835666	-0.377142	-1.586989
C	1.844702	1.537637	-1.061821
C	-2.543214	0.661073	-1.009462
C	2.738068	0.359183	-2.539563
H	2.999899	-0.452637	1.287173
H	1.888651	0.900158	1.500521
H	0.455549	-3.108560	3.291408
H	2.135822	-2.655013	2.928470
H	1.722969	-4.059773	1.001510
H	-0.004940	-3.636267	0.971578
H	-0.196255	-1.704741	-1.377617
H	-2.726285	1.992632	0.666070
H	-2.120848	-0.780590	-2.548273
H	1.332897	2.323682	-0.529324
H	3.122618	-0.023050	-3.470812
H	3.298812	-1.189530	-1.197468

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.732531
Cl2	C18	1.726484
O3	C8	1.399045
O3	C11	1.425612
O4	C12	1.424250
O4	C8	1.398858
N5	C9	1.449245
N5	C17	1.324496
N5	N6	1.337071
N6	H31	1.016137
N6	C19	1.318621
N7	C19	1.323042
N7	C17	1.322827
C8	C10	1.524850
C8	C9	1.541857
C9	H21	1.086875
C9	H20	1.089853
C10	C13	1.394629
C10	C14	1.391980
C11	C12	1.510029
C11	H23	1.093378
C11	H22	1.088792
C12	H24	1.088171
C12	H25	1.093519
C13	C15	1.386157
C14	H26	1.080306
C14	C16	1.384515
C15	H27	1.081158
C15	C18	1.383816
C16	C18	1.382770
C16	H28	1.080817
C17	H29	1.078594
C19	H30	1.077592

Solvation input


CPCM Dielectric	-0.11647449Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1699.52052369	Eh
Nuclear Repulsion	1782.96224985	Eh
Electronic Energy	-3482.48277354	Eh
One Electron Energy	-5854.15158519	Eh
Two Electron Energy	2371.66881165	Eh
Potential Energy	-3394.42872533	Eh
Kinetic Energy	1694.90820164	Eh
Virial Ratio	2.00272128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.48711	-12.18160	5.30551
y	-15.29659	13.21187	-2.08472
z	1.47873	-2.36783	-0.88911
μ [Debye]			14.66444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.52052369	Eh
Dispersion correction	-0.01809413	Eh
Final Single Point Energy	-1699.53861782	Eh
CPCM Dielectric	-0.11647449	Eh
Nuclear Repulsion	1782.96224985	Eh

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