etaconazole_RR_CONF27_octanol

Title:	etaconazole_RR_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209613
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF27_octanol
Cl	-0.442640	0.980976	-2.405256
Cl	3.729626	2.557444	0.506574
O	-2.456319	0.012964	-0.420679
O	-1.725655	-1.081803	1.401130
N	0.123588	-2.552103	-0.504914
N	0.334175	-3.236303	0.620655
N	2.225752	-3.083439	-0.568612
C	-1.366985	-0.679737	0.109020
C	-3.307683	0.415678	0.648646
C	-3.067854	-0.697534	1.654965
C	-1.135603	-1.914525	-0.784154
C	-0.104246	0.177567	0.191719
C	-2.982874	1.806177	1.171232
C	-3.040278	2.880390	0.098012
C	0.375663	0.931516	-0.877049
C	0.657650	0.176126	1.357062
C	1.546823	1.669679	-0.789211
C	1.832273	0.898983	1.472140
C	1.260638	-2.461910	-1.199970
C	2.266137	1.645964	0.391912
C	1.605318	-3.535284	0.538904
H	-4.330218	0.397538	0.263800
H	-3.153337	-0.372322	2.692933
H	-3.748218	-1.540682	1.498114
H	-1.137021	-1.627641	-1.833874
H	-1.945738	-2.629248	-0.634706
H	-3.711797	2.032130	1.954897
H	-2.002946	1.812547	1.657922
H	-2.841807	3.864092	0.524335
H	-2.303894	2.710207	-0.686971
H	-4.024233	2.921626	-0.373966
H	0.331332	-0.406194	2.205941
H	1.890952	2.249383	-1.634478
H	2.397078	0.871486	2.393519
H	1.331856	-1.949295	-2.146962
H	2.104383	-4.109710	1.304070

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	C15	1.734210
Cl2	C20	1.727930
O3	C9	1.424940
O3	C8	1.395372
O4	C10	1.419011
O4	C8	1.399946
N5	C11	1.438764
N5	C19	1.335710
N5	N6	1.333935
N6	C21	1.308387
N7	C21	1.347477
N7	C19	1.310098
C8	C11	1.541428
C8	C12	1.528502
C9	C13	1.520554
C9	C10	1.519683
C9	H22	1.092709
C10	H24	1.094713
C10	H23	1.091076
C11	H26	1.090634
C11	H25	1.088217
C12	C15	1.393204
C12	C16	1.392305
C13	C14	1.519549
C13	H28	1.094151
C13	H27	1.093853
C14	H31	1.092077
C14	H29	1.090326
C14	H30	1.089689
C15	C17	1.387161
C16	C18	1.384017
C16	H32	1.079896
C17	C20	1.383122
C17	H33	1.081184
C18	C20	1.383153
C18	H34	1.081064
C19	H35	1.079185
C21	H36	1.079125

Solvation input


CPCM Dielectric	-0.02473219Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1777.72428205	Eh
Nuclear Repulsion	2086.08773593	Eh
Electronic Energy	-3863.81201799	Eh
One Electron Energy	-6586.14781335	Eh
Two Electron Energy	2722.33579537	Eh
Potential Energy	-3550.52761765	Eh
Kinetic Energy	1772.80333559	Eh
Virial Ratio	2.00277580
Dispersion correction	-0.022474926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.30609	22.23052	-2.07557
y	-0.99432	1.75175	0.75744
z	9.40140	-9.06030	0.34110
μ [Debye]			5.68251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72428205	Eh
Final Single Point Energy	-1777.74675698
CPCM Dielectric	-0.02473219	Eh
Nuclear Repulsion	2086.08773593	Eh
Dispersion correction	-0.022474926	Eh

Report data

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