etaconazole_RR_CONF75_octanol

Title:	etaconazole_RR_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437900
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_RR_CONF75_octanol
Cl	-0.429885	0.833437	-2.426498
Cl	3.640737	2.629597	0.507939
O	-2.457070	-0.008229	-0.410825
O	-1.788589	-1.088163	1.426757
N	0.124667	-2.576981	-0.480955
N	0.468903	-3.123107	0.685130
N	2.211955	-3.110876	-0.720569
C	-1.386708	-0.720393	0.143345
C	-3.352580	0.397931	0.625295
C	-2.635395	-0.051026	1.892659
C	-1.172154	-1.992359	-0.692182
C	-0.120377	0.136805	0.199951
C	-3.675863	1.879250	0.547040
C	-2.479938	2.818029	0.509921
C	0.364484	0.861474	-0.885684
C	0.624326	0.184796	1.374531
C	1.516328	1.628850	-0.803172
C	1.774675	0.946111	1.490218
C	1.174522	-2.565597	-1.305042
C	2.208554	1.669007	0.394109
C	1.726615	-3.427889	0.495248
H	-4.282846	-0.168871	0.508480
H	-2.058254	0.755614	2.359076
H	-3.312611	-0.462382	2.640266
H	-1.258242	-1.757439	-1.750624
H	-1.947112	-2.719234	-0.448491
H	-4.298474	2.054606	-0.333648
H	-4.310461	2.112306	1.407843
H	-1.813289	2.690540	1.363835
H	-1.890877	2.684044	-0.396411
H	-2.819623	3.854458	0.524418
H	0.301483	-0.385907	2.233331
H	1.865446	2.183798	-1.662694
H	2.320816	0.965068	2.423033
H	1.130846	-2.166146	-2.306268
H	2.316665	-3.907469	1.260340

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	1.733758
Cl2	C20	1.728247
O3	C9	1.428443
O3	C8	1.399985
O4	C8	1.394242
O4	C10	1.417674
N5	C19	1.334708
N5	N6	1.332856
N5	C11	1.438104
N6	C21	1.307970
N7	C21	1.346946
N7	C19	1.309658
C8	C11	1.536892
C8	C12	1.530224
C9	C13	1.518203
C9	C10	1.523853
C9	H22	1.095584
C10	H24	1.089381
C10	H23	1.096040
C11	H25	1.087611
C11	H26	1.090088
C12	C15	1.392422
C12	C16	1.391590
C13	H28	1.094537
C13	C14	1.520829
C13	H27	1.092706
C14	H30	1.089212
C14	H31	1.090771
C14	H29	1.090799
C15	C17	1.386513
C16	C18	1.384300
C16	H32	1.080494
C17	H33	1.081031
C17	C20	1.383572
C18	H34	1.081098
C18	C20	1.382854
C19	H35	1.078852
C21	H36	1.078667

Solvation input


CPCM Dielectric	-0.02466920Eh
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	-1777.72386255	Eh
Nuclear Repulsion	2092.01522836	Eh
Electronic Energy	-3869.73909090	Eh
One Electron Energy	-6597.96353195	Eh
Two Electron Energy	2728.22444104	Eh
Potential Energy	-3550.54222459	Eh
Kinetic Energy	1772.81836205	Eh
Virial Ratio	2.00276706
Dispersion correction	-0.022845529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.16400	21.20664	-1.95736
y	0.35923	0.56357	0.92280
z	10.03884	-9.58690	0.45194
μ [Debye]			5.61908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72386255	Eh
Final Single Point Energy	-1777.74670808
CPCM Dielectric	-0.0246692	Eh
Nuclear Repulsion	2092.01522836	Eh
Dispersion correction	-0.022845529	Eh

Report data

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