etaconazole_RS_CONF41_octanol

Title:	etaconazole_RS_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437795
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF41_octanol
Cl	1.456146	-0.708975	2.369124
Cl	4.009479	-3.528656	-1.361568
O	-1.200706	0.589919	-1.046524
O	-1.120751	-0.047777	1.105787
N	-0.759827	2.775011	0.621079
N	-1.279190	2.932134	1.840641
N	-2.345668	4.231823	0.361525
C	-0.344471	0.426204	0.040688
C	-2.380024	-0.176739	-0.820655
C	-2.472226	-0.143720	0.694827
C	0.263610	1.802592	0.351769
C	0.764821	-0.573782	-0.275583
C	-3.550495	0.442553	-1.551556
C	-4.836050	-0.336384	-1.312813
C	1.597855	-1.128150	0.695351
C	0.989226	-0.950045	-1.596251
C	2.595486	-2.035311	0.370568
C	1.976724	-1.854381	-1.948488
C	-1.410100	3.549265	-0.251887
C	2.771765	-2.394471	-0.953964
C	-2.222730	3.815260	1.638083
H	-2.225055	-1.206707	-1.170435
H	-3.049093	0.719627	1.048650
H	-2.909625	-1.048055	1.118423
H	0.850856	2.140494	-0.502087
H	0.928170	1.752423	1.211086
H	-3.332228	0.469854	-2.621730
H	-3.675287	1.478553	-1.223644
H	-4.734077	-1.381859	-1.609231
H	-5.137429	-0.316705	-0.263895
H	-5.656492	0.088471	-1.890753
H	0.374457	-0.530581	-2.380054
H	3.223615	-2.453794	1.144601
H	2.117538	-2.128863	-2.984620
H	-1.163612	3.588526	-1.301027
H	-2.844051	4.179022	2.441858

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	1.731273
Cl2	C20	1.727557
O3	C9	1.424631
O3	C8	1.393546
O4	C8	1.400609
O4	C10	1.415831
N5	C11	1.437202
N5	C19	1.335812
N5	N6	1.334825
N6	C21	1.308132
N7	C19	1.310514
N7	C21	1.348421
C8	C11	1.536547
C8	C12	1.526607
C9	H22	1.098724
C9	C10	1.518643
C9	C13	1.512528
C10	H24	1.090217
C10	H23	1.096966
C11	H26	1.087466
C11	H25	1.090003
C12	C15	1.394268
C12	C16	1.391436
C13	H27	1.092547
C13	C14	1.521970
C13	H28	1.093799
C14	H29	1.091458
C14	H31	1.089790
C14	H30	1.091534
C15	C17	1.386972
C16	C18	1.384575
C16	H32	1.080851
C17	C20	1.383638
C17	H33	1.081111
C18	C20	1.383064
C18	H34	1.081082
C19	H35	1.078421
C21	H36	1.079081

Solvation input


CPCM Dielectric	-0.02447194Eh
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	-1777.72777038	Eh
Nuclear Repulsion	2015.72686958	Eh
Electronic Energy	-3793.45463996	Eh
One Electron Energy	-6445.06827151	Eh
Two Electron Energy	2651.61363155	Eh
Potential Energy	-3550.53051948	Eh
Kinetic Energy	1772.80274910	Eh
Virial Ratio	2.00277810
Dispersion correction	-0.020251191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.68598	32.47817	-0.20780
y	10.47872	-11.34130	-0.86258
z	-10.04446	8.42596	-1.61851
μ [Debye]			4.69152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72777038	Eh
Final Single Point Energy	-1777.74802157
CPCM Dielectric	-0.02447194	Eh
Nuclear Repulsion	2015.72686958	Eh
Dispersion correction	-0.020251191	Eh

Report data

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