etaconazole_RS_CONF100_water

Title:	etaconazole_RS_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437768
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_CONF100_water
Cl	1.470165	-0.735359	2.409895
Cl	4.181132	-3.375271	-1.336075
O	-1.309501	0.349494	-0.982849
O	-1.165569	-0.161227	1.184508
N	-0.913236	2.664392	0.519231
N	-1.546642	2.862945	1.678103
N	-2.460919	4.117494	0.054779
C	-0.420897	0.285303	0.096307
C	-2.471046	-0.436774	-0.692907
C	-2.115114	-1.066430	0.651034
C	0.130540	1.688264	0.363631
C	0.738944	-0.660248	-0.228061
C	-3.710327	0.436555	-0.649642
C	-3.997638	1.152461	-1.959012
C	1.619008	-1.150736	0.735245
C	0.974873	-1.030927	-1.548698
C	2.674781	-1.988025	0.405330
C	2.022807	-1.860865	-1.908395
C	-1.476770	3.405418	-0.435320
C	2.864939	-2.336773	-0.919660
C	-2.459639	3.737780	1.346924
H	-2.579441	-1.199588	-1.469465
H	-2.959228	-1.133209	1.336466
H	-1.685152	-2.066877	0.530678
H	0.755707	1.991307	-0.476785
H	0.756302	1.696173	1.254215
H	-3.623797	1.156285	0.170337
H	-4.554236	-0.212681	-0.400200
H	-3.183643	1.815674	-2.250756
H	-4.156864	0.441602	-2.772134
H	-4.897720	1.761832	-1.875839
H	0.324280	-0.663062	-2.328622
H	3.337806	-2.357513	1.174819
H	2.173069	-2.127065	-2.944926
H	-1.123742	3.414608	-1.453958
H	-3.152484	4.130683	2.074455

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	1.731804
Cl2	C20	1.727496
O3	C9	1.432296
O3	C8	1.399398
O4	C8	1.392159
O4	C10	1.416200
N5	C11	1.437535
N5	N6	1.335519
N5	C19	1.333363
N6	C21	1.307126
N7	C19	1.309885
N7	C21	1.346782
C8	C11	1.530962
C8	C12	1.531180
C9	C13	1.516705
C9	H22	1.093927
C9	C10	1.526215
C10	H24	1.095558
C10	H23	1.089406
C11	H26	1.088476
C11	H25	1.090398
C12	C15	1.393933
C12	C16	1.391814
C13	C14	1.519710
C13	H28	1.093577
C13	H27	1.094470
C14	H29	1.089749
C14	H31	1.090137
C14	H30	1.091715
C15	C17	1.387283
C16	C18	1.384321
C16	H32	1.080221
C17	C20	1.383251
C17	H33	1.080850
C18	C20	1.383211
C18	H34	1.080665
C19	H35	1.078117
C21	H36	1.078753

Solvation input


CPCM Dielectric	-0.02956098Eh
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	-1777.71970105	Eh
Nuclear Repulsion	2031.70251136	Eh
Electronic Energy	-3809.42221241	Eh
One Electron Energy	-6477.07948196	Eh
Two Electron Energy	2667.65726955	Eh
Potential Energy	-3550.54150240	Eh
Kinetic Energy	1772.82180135	Eh
Virial Ratio	2.00276277
Dispersion correction	-0.021230312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.68158	30.78336	0.10178
y	11.76938	-13.08658	-1.31720
z	-10.49623	9.04206	-1.45417
μ [Debye]			4.99383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71970105	Eh
Final Single Point Energy	-1777.74093136
CPCM Dielectric	-0.02956098	Eh
Nuclear Repulsion	2031.70251136	Eh
Dispersion correction	-0.021230312	Eh

Report data

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