diniconazole_E_CONF2_octanol

Title:	diniconazole_E_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466451
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_E_CONF2_octanol
Cl	-1.010603	0.003798	2.588928
Cl	-5.519235	-0.237700	-0.289764
O	1.998247	-1.517037	1.085292
N	2.584878	1.027382	0.071267
N	3.597560	0.562893	0.814071
N	4.325602	2.309103	-0.254768
C	1.599201	-1.692988	-1.358955
C	1.211510	-1.060000	0.001248
C	0.656258	-1.149433	-2.431508
C	1.382020	-3.205823	-1.238847
C	3.049068	-1.435561	-1.767402
C	1.281252	0.445222	0.061179
C	0.252460	1.285255	0.110272
C	-1.164160	0.881472	0.031949
C	3.062567	2.092003	-0.568624
C	-1.839200	0.299488	1.101581
C	-1.883935	1.136411	-1.131986
C	4.635300	1.344976	0.598822
C	-3.176660	-0.053310	1.012828
C	-3.220180	0.797098	-1.246430
C	-3.852315	0.196319	-0.169319
H	0.160129	-1.321981	0.165117
H	0.776106	-0.074962	-2.582780
H	0.858647	-1.634671	-3.387771
H	-0.390140	-1.340786	-2.184240
H	2.108758	-3.687213	-0.580389
H	1.493566	-3.677775	-2.216295
H	0.380485	-3.444899	-0.873249
H	3.761798	-1.735838	-0.997337
H	3.238844	-0.393975	-2.031066
H	3.283954	-2.022425	-2.657587
H	0.436362	2.353173	0.182561
H	1.918419	-2.473940	1.171388
H	2.463708	2.665473	-1.258778
H	-1.383305	1.600672	-1.971906
H	5.591958	1.182903	1.069556
H	-3.680116	-0.509657	1.854001
H	-3.755071	0.997746	-2.164481
H	3.480603	-0.299982	1.350353

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	C16	1.728064
Cl2	C21	1.726703
O3	C8	1.415270
O3	H33	0.964079
N4	N5	1.339042
N4	C15	1.330814
N4	C12	1.427744
N5	C18	1.317152
N5	H39	1.022659
N6	C15	1.319430
N6	C18	1.324413
C7	C8	1.549558
C7	C10	1.533057
C7	C11	1.528140
C7	C9	1.528059
C8	C12	1.508028
C8	H22	1.095851
C9	H23	1.091666
C9	H25	1.092111
C9	H24	1.091264
C10	H26	1.092452
C10	H27	1.091140
C10	H28	1.092653
C11	H30	1.091071
C11	H31	1.091792
C11	H29	1.091398
C12	C13	1.329089
C13	H32	1.086045
C13	C14	1.475123
C14	C16	1.392299
C14	C17	1.392054
C15	H34	1.078801
C16	C19	1.386053
C17	H35	1.082421
C17	C20	1.383395
C18	H36	1.078449
C19	H37	1.081338
C19	C21	1.384303
C20	C21	1.385893
C20	H38	1.081289

Solvation input


CPCM Dielectric	-0.09638772Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1742.23613784	Eh
Nuclear Repulsion	2012.12980311	Eh
Electronic Energy	-3754.36594095	Eh
One Electron Energy	-6363.46352532	Eh
Two Electron Energy	2609.09758437	Eh
Potential Energy	-3479.46208661	Eh
Kinetic Energy	1737.22594877	Eh
Virial Ratio	2.00288402

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.64005	-24.03155	4.60849
y	-12.94224	13.14896	0.20672
z	-19.40145	19.08621	-0.31524
μ [Debye]			11.75298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23613784	Eh
Dispersion correction	-0.02380381	Eh
Final Single Point Energy	-1742.25994165	Eh
CPCM Dielectric	-0.09638772	Eh
Nuclear Repulsion	2012.12980311	Eh

Report data

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