etaconazole_RR_CONF53_gas

Title:	etaconazole_RR_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437957
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_CONF53_gas
Cl	2.113923	-0.187520	1.855309
Cl	2.683679	4.638699	-0.322820
O	-1.561556	-0.464426	-0.762016
O	-0.648003	-0.929688	1.238561
N	-0.224586	-2.931907	-0.822202
N	-0.050565	-3.855727	0.127696
N	-1.645590	-4.503326	-1.310725
C	-0.345805	-0.584790	-0.075469
C	-2.643616	-0.561067	0.156355
C	-2.003183	-1.309798	1.318892
C	0.474189	-1.677616	-0.787467
C	0.434668	0.724295	-0.101538
C	-3.204026	0.801797	0.533815
C	-3.784388	1.566613	-0.645776
C	1.530708	0.977967	0.722532
C	0.080602	1.713717	-1.013018
C	2.222077	2.179291	0.659074
C	0.756289	2.918457	-1.095526
C	-1.185309	-3.333115	-1.669459
C	1.826026	3.145248	-0.248184
C	-0.919411	-4.778299	-0.205410
H	-3.422615	-1.159635	-0.325364
H	-2.392822	-1.002515	2.290832
H	-2.121244	-2.394321	1.227639
H	1.424139	-1.836232	-0.281745
H	0.683423	-1.356708	-1.809197
H	-3.989874	0.639294	1.277591
H	-2.430704	1.395003	1.031010
H	-4.203769	2.519047	-0.323267
H	-3.030037	1.781894	-1.401480
H	-4.583676	1.002976	-1.130009
H	-0.752531	1.539921	-1.678160
H	3.063150	2.353701	1.314718
H	0.452202	3.669549	-1.810605
H	-1.503836	-2.750986	-2.519874
H	-1.028325	-5.688183	0.363777

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	1.726755
Cl2	C20	1.723814
O3	C9	1.422532
O3	C8	1.401387
O4	C8	1.391745
O4	C10	1.409769
N5	C11	1.436224
N5	N6	1.336425
N5	C19	1.342312
N6	C21	1.310340
N7	C21	1.350802
N7	C19	1.307648
C8	C12	1.524310
C8	C11	1.540649
C9	C13	1.521162
C9	C10	1.523891
C9	H22	1.094156
C10	H23	1.091288
C10	H24	1.094740
C11	H26	1.091189
C11	H25	1.087805
C12	C15	1.394541
C12	C16	1.391084
C13	H28	1.094131
C13	H27	1.094151
C13	C14	1.520920
C14	H29	1.089506
C14	H30	1.089257
C14	H31	1.091343
C15	C17	1.387515
C16	H32	1.080153
C16	C18	1.383748
C17	C20	1.383129
C17	H33	1.080598
C18	C20	1.383387
C18	H34	1.080716
C19	H35	1.078675
C21	H36	1.078761

Total SCF energy

	Value	Units
Total Energy	-1777.70025493	Eh
Nuclear Repulsion	2033.17565074	Eh
Electronic Energy	-3810.87590567	Eh
One Electron Energy	-6479.62421505	Eh
Two Electron Energy	2668.74830939	Eh
Potential Energy	-3550.50710347	Eh
Kinetic Energy	1772.80684855	Eh
Virial Ratio	2.00276026
Dispersion correction	-0.021022415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.93604	28.24994	-0.68611
y	-7.17651	8.17124	0.99473
z	-5.62342	5.32856	-0.29486
μ [Debye]			3.16162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70025493	Eh
Final Single Point Energy	-1777.72127734
Nuclear Repulsion	2033.17565074	Eh
Dispersion correction	-0.021022415	Eh

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