etaconazole_RS_CONF39_octanol

Title:	etaconazole_RS_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209403
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_RS_CONF39_octanol
Cl	0.842844	-0.021496	2.183072
Cl	4.221631	-2.138472	-1.327687
O	-2.172912	-0.434316	-1.140262
O	-1.798279	-0.082693	1.022111
N	-0.402201	2.409884	0.314127
N	0.875687	2.608157	-0.017255
N	0.425865	3.542753	1.966631
C	-1.275311	0.153781	-0.240658
C	-2.904608	-1.460833	-0.464178
C	-2.357979	-1.381590	0.964522
C	-1.293122	1.658110	-0.527600
C	0.120757	-0.446881	-0.434212
C	-4.393330	-1.189573	-0.568207
C	-4.896684	-1.110764	-2.000759
C	1.097073	-0.546713	0.554758
C	0.469646	-0.878235	-1.712581
C	2.354027	-1.073282	0.286886
C	1.718024	-1.393862	-2.009960
C	-0.654086	2.964817	1.502892
C	2.653927	-1.491053	-0.995513
C	1.332208	3.289211	1.001583
H	-2.667995	-2.427180	-0.921000
H	-3.129688	-1.462100	1.729917
H	-1.601772	-2.150693	1.155906
H	-2.307741	2.029368	-0.379865
H	-1.015630	1.838407	-1.565197
H	-4.632739	-0.265765	-0.031738
H	-4.911332	-1.996535	-0.042628
H	-4.445179	-0.280776	-2.544701
H	-4.679586	-2.028146	-2.552067
H	-5.977174	-0.965458	-2.023542
H	-0.256298	-0.811794	-2.510978
H	3.089379	-1.146973	1.075915
H	1.948939	-1.715257	-3.015899
H	-1.623778	2.931232	1.974060
H	2.357063	3.623421	1.047723

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	1.729709
Cl2	C20	1.728348
O3	C9	1.430456
O3	C8	1.400297
O4	C10	1.415526
O4	C8	1.387084
N5	C11	1.437849
N5	C19	1.335874
N5	N6	1.334962
N6	C21	1.307776
N7	C21	1.347983
N7	C19	1.309717
C8	C12	1.532078
C8	C11	1.531554
C9	C10	1.531753
C9	C13	1.516805
C9	H22	1.094760
C10	H24	1.095443
C10	H23	1.089884
C11	H25	1.090463
C11	H26	1.089090
C12	C16	1.393563
C12	C15	1.393277
C13	C14	1.520454
C13	H27	1.094777
C13	H28	1.093502
C14	H30	1.092091
C14	H31	1.090455
C14	H29	1.090234
C15	C17	1.388871
C16	C18	1.383023
C16	H32	1.081132
C17	C20	1.381673
C17	H33	1.081083
C18	C20	1.383641
C18	H34	1.080986
C19	H35	1.078624
C21	H36	1.078959

Solvation input


CPCM Dielectric	-0.02441112Eh
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	-1777.72452351	Eh
Nuclear Repulsion	2062.84037389	Eh
Electronic Energy	-3840.56489741	Eh
One Electron Energy	-6539.85301325	Eh
Two Electron Energy	2699.28811585	Eh
Potential Energy	-3550.53602512	Eh
Kinetic Energy	1772.81150161	Eh
Virial Ratio	2.00277132
Dispersion correction	-0.021022819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.93166	32.67216	-2.25949
y	-1.42671	0.02481	-1.40191
z	-9.05974	8.16612	-0.89362
μ [Debye]			7.13028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72452351	Eh
Final Single Point Energy	-1777.74554633
CPCM Dielectric	-0.02441112	Eh
Nuclear Repulsion	2062.84037389	Eh
Dispersion correction	-0.021022819	Eh

Report data

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