etaconazole_RS_CONF54_water

Title:	etaconazole_RS_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209305
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_CONF54_water
Cl	0.661955	-1.442972	2.427402
Cl	4.363501	-1.595838	-1.397208
O	-1.936642	0.405905	-0.767610
O	-1.903308	-0.954695	1.011089
N	-0.353691	2.337950	0.724522
N	-0.909303	3.207583	-0.123716
N	1.298207	3.579998	0.049646
C	-1.186770	0.048650	0.358641
C	-2.984159	-0.545510	-0.974448
C	-2.607450	-1.655134	-0.001667
C	-1.094361	1.251850	1.309436
C	0.203274	-0.421674	-0.072134
C	-4.333249	0.099405	-0.704703
C	-5.494442	-0.798574	-1.101702
C	1.086868	-1.071836	0.789195
C	0.662390	-0.140994	-1.355725
C	2.363211	-1.440022	0.390876
C	1.931728	-0.494309	-1.780353
C	0.958952	2.566722	0.805376
C	2.773406	-1.145122	-0.897132
C	0.116127	3.928346	-0.493141
H	-2.937574	-0.893957	-2.009700
H	-3.460759	-2.155917	0.453695
H	-1.972674	-2.412328	-0.473451
H	-0.603444	0.969953	2.239013
H	-2.096961	1.598054	1.554854
H	-4.389106	1.033470	-1.268469
H	-4.408715	0.365167	0.353649
H	-6.446560	-0.307511	-0.904611
H	-5.464556	-1.041894	-2.164835
H	-5.496534	-1.738359	-0.547818
H	0.013377	0.370311	-2.051407
H	3.024497	-1.946892	1.079749
H	2.252973	-0.260469	-2.785301
H	1.618503	1.992553	1.437173
H	0.005109	4.750138	-1.182570

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	1.732632
Cl2	C20	1.726738
O3	C9	1.430127
O3	C8	1.399421
O4	C10	1.418487
O4	C8	1.394925
N5	C11	1.438864
N5	N6	1.335842
N5	C19	1.334880
N6	C21	1.306706
N7	C21	1.346580
N7	C19	1.308797
C8	C11	1.536308
C8	C12	1.529377
C9	C10	1.522983
C9	C13	1.519448
C9	H22	1.093312
C10	H24	1.094926
C10	H23	1.089162
C11	H26	1.088712
C11	H25	1.088384
C12	C15	1.394753
C12	C16	1.391824
C13	C14	1.520639
C13	H28	1.093816
C13	H27	1.092442
C14	H30	1.091031
C14	H31	1.090866
C14	H29	1.089273
C15	C17	1.386820
C16	C18	1.384326
C16	H32	1.080104
C17	C20	1.383543
C17	H33	1.081093
C18	C20	1.382772
C18	H34	1.080648
C19	H35	1.078816
C21	H36	1.078415

Solvation input


CPCM Dielectric	-0.02756260Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71665892	Eh
Nuclear Repulsion	2044.29163473	Eh
Electronic Energy	-3822.00829366	Eh
One Electron Energy	-6502.28564574	Eh
Two Electron Energy	2680.27735209	Eh
Potential Energy	-3550.54594557	Eh
Kinetic Energy	1772.82928665	Eh
Virial Ratio	2.00275682
Dispersion correction	-0.020838063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.12276	33.72993	-1.39283
y	3.94194	-5.46910	-1.52717
z	-7.20355	7.12911	-0.07444
μ [Debye]			5.25714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71665892	Eh
Final Single Point Energy	-1777.73749699
CPCM Dielectric	-0.0275626	Eh
Nuclear Repulsion	2044.29163473	Eh
Dispersion correction	-0.020838063	Eh

Report data

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