etaconazole_RS_CONF96_octanol

Title:	etaconazole_RS_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209362
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_CONF96_octanol
Cl	0.915973	-1.350399	2.567302
Cl	4.113974	-1.564598	-1.687852
O	-2.159257	0.198128	-0.347046
O	-1.803361	-1.019057	1.497653
N	-0.377130	2.276344	0.763194
N	-0.980273	3.004136	-0.178373
N	1.192729	3.531941	-0.052218
C	-1.242952	-0.035215	0.669279
C	-2.850560	-1.027151	-0.572321
C	-2.919273	-1.597174	0.836526
C	-1.074438	1.250098	1.492340
C	0.101358	-0.489561	0.098907
C	-4.187029	-0.759481	-1.224130
C	-4.068691	-0.179293	-2.624655
C	1.112715	-1.058892	0.870225
C	0.384476	-0.254062	-1.243562
C	2.345238	-1.395546	0.329810
C	1.603272	-0.582905	-1.810898
C	0.919161	2.595404	0.821592
C	2.577576	-1.154433	-1.012393
C	-0.002954	3.741883	-0.637843
H	-2.248954	-1.682161	-1.218123
H	-3.843657	-1.307709	1.347438
H	-2.839575	-2.685153	0.851491
H	-0.509602	1.036769	2.398348
H	-2.054366	1.625113	1.789603
H	-4.774186	-0.095218	-0.583690
H	-4.727948	-1.708969	-1.264674
H	-3.501726	-0.840705	-3.282397
H	-5.054251	-0.041290	-3.070222
H	-3.572639	0.791766	-2.620914
H	-0.365476	0.207084	-1.870916
H	3.111278	-1.836269	0.952616
H	1.785484	-0.385760	-2.858037
H	1.607823	2.137386	1.514644
H	-0.157979	4.466424	-1.422299

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	1.733134
Cl2	C20	1.727715
O3	C9	1.424766
O3	C8	1.388157
O4	C10	1.420059
O4	C8	1.402928
N5	C11	1.439122
N5	C19	1.336256
N5	N6	1.334171
N6	C21	1.307875
N7	C21	1.347846
N7	C19	1.309765
C8	C11	1.535531
C8	C12	1.529354
C9	C10	1.521347
C9	C13	1.510845
C9	H22	1.099103
C10	H23	1.095129
C10	H24	1.090997
C11	H26	1.090532
C11	H25	1.088761
C12	C15	1.393525
C12	C16	1.392063
C13	C14	1.520557
C13	H27	1.093692
C13	H28	1.093510
C14	H29	1.091577
C14	H31	1.090430
C14	H30	1.090368
C15	C17	1.387262
C16	C18	1.384006
C16	H32	1.081044
C17	C20	1.383338
C17	H33	1.081176
C18	C20	1.383301
C18	H34	1.081003
C19	H35	1.079054
C21	H36	1.079057

Solvation input


CPCM Dielectric	-0.02388922Eh
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	-1777.72592895	Eh
Nuclear Repulsion	2053.22213613	Eh
Electronic Energy	-3830.94806508	Eh
One Electron Energy	-6520.20736482	Eh
Two Electron Energy	2689.25929974	Eh
Potential Energy	-3550.53391889	Eh
Kinetic Energy	1772.80798994	Eh
Virial Ratio	2.00277410
Dispersion correction	-0.020872250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.19304	30.76204	-1.43100
y	3.81477	-5.23003	-1.41526
z	-9.90314	9.96627	0.06313
μ [Debye]			5.11823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72592895	Eh
Final Single Point Energy	-1777.7468012
CPCM Dielectric	-0.02388922	Eh
Nuclear Repulsion	2053.22213613	Eh
Dispersion correction	-0.020872250	Eh

Report data

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