etaconazole_RR_CONF30_octanol

Title:	etaconazole_RR_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209611
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_CONF30_octanol
Cl	-0.301522	1.008687	-2.548542
Cl	3.884730	2.575001	0.351584
O	-2.344236	0.231397	-0.548464
O	-1.678804	-0.837879	1.311762
N	0.042250	-2.541063	-0.384769
N	1.227579	-2.380496	-0.978010
N	1.416949	-3.737715	0.791548
C	-1.297049	-0.509342	0.010065
C	-3.470921	0.235595	0.328434
C	-3.093029	-0.822429	1.358772
C	-1.112667	-1.799427	-0.818356
C	-0.007907	0.293623	0.074816
C	-3.734888	1.626708	0.881689
C	-2.602777	2.244550	1.687418
C	0.505793	0.988092	-1.017280
C	0.733943	0.318899	1.251799
C	1.696579	1.694431	-0.941046
C	1.929448	1.008960	1.353917
C	0.171424	-3.345170	0.674745
C	2.398935	1.697632	0.250608
C	2.019254	-3.117202	-0.242703
H	-4.346637	-0.085211	-0.242318
H	-3.405583	-0.581541	2.375064
H	-3.509310	-1.802556	1.100481
H	-0.988835	-1.574437	-1.874701
H	-1.999541	-2.427925	-0.720279
H	-3.986592	2.284613	0.045357
H	-4.639290	1.564013	1.493978
H	-1.700473	2.368557	1.088270
H	-2.892940	3.235388	2.039135
H	-2.342113	1.656416	2.568447
H	0.377194	-0.211393	2.122358
H	2.068439	2.231108	-1.802812
H	2.479170	1.006209	2.284814
H	-0.654429	-3.623100	1.310387
H	3.071078	-3.215601	-0.462627

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	1.731169
Cl2	C20	1.728456
O3	C9	1.427721
O3	C8	1.399017
O4	C10	1.415090
O4	C8	1.395739
N5	C11	1.439394
N5	C19	1.336355
N5	N6	1.335186
N6	C21	1.307731
N7	C21	1.348141
N7	C19	1.311132
C8	C11	1.544214
C8	C12	1.520142
C9	C10	1.524406
C9	C13	1.520186
C9	H22	1.093413
C10	H24	1.095743
C10	H23	1.090214
C11	H26	1.091409
C11	H25	1.087115
C12	C15	1.392425
C12	C16	1.391499
C13	C14	1.520725
C13	H28	1.093971
C13	H27	1.093456
C14	H31	1.090898
C14	H30	1.090715
C14	H29	1.090187
C15	C17	1.386614
C16	C18	1.384140
C16	H32	1.079978
C17	C20	1.383240
C17	H33	1.081177
C18	C20	1.382743
C18	H34	1.081097
C19	H35	1.078573
C21	H36	1.079066

Solvation input


CPCM Dielectric	-0.02479695Eh
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	-1777.72399062	Eh
Nuclear Repulsion	2078.37261945	Eh
Electronic Energy	-3856.09661007	Eh
One Electron Energy	-6570.91384605	Eh
Two Electron Energy	2714.81723598	Eh
Potential Energy	-3550.52622194	Eh
Kinetic Energy	1772.80223132	Eh
Virial Ratio	2.00277626
Dispersion correction	-0.022271255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.18649	23.46942	-2.71707
y	-4.20027	4.23840	0.03814
z	13.72073	-12.87344	0.84729
μ [Debye]			7.23490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72399062	Eh
Final Single Point Energy	-1777.74626187
CPCM Dielectric	-0.02479695	Eh
Nuclear Repulsion	2078.37261945	Eh
Dispersion correction	-0.022271255	Eh

Report data

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