etaconazole_RS_CONF97_gas

Title:	etaconazole_RS_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209443
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_CONF97_gas
Cl	0.837295	-1.305663	2.581568
Cl	3.992060	-1.703920	-1.690766
O	-2.202515	0.263109	-0.349118
O	-1.872632	-0.878732	1.529266
N	-0.351167	2.343715	0.739548
N	-0.897604	3.071497	-0.238574
N	1.295408	3.512517	-0.064793
C	-1.287342	0.058443	0.674339
C	-2.826561	-0.984790	-0.599409
C	-2.774230	-1.663832	0.777127
C	-1.109012	1.362251	1.462762
C	0.049383	-0.427805	0.112448
C	-4.217289	-0.758696	-1.152112
C	-4.216992	-0.023935	-2.484702
C	1.034080	-1.042498	0.882010
C	0.347479	-0.185270	-1.225823
C	2.244617	-1.440816	0.333310
C	1.548585	-0.567069	-1.794994
C	0.961015	2.613244	0.822379
C	2.490306	-1.205945	-1.007376
C	0.123640	3.757753	-0.688914
H	-2.234242	-1.559578	-1.326250
H	-3.747859	-1.659649	1.275809
H	-2.427764	-2.698299	0.708162
H	-0.588788	1.145242	2.394940
H	-2.089144	1.773036	1.703154
H	-4.807919	-0.207531	-0.415025
H	-4.696041	-1.735470	-1.267062
H	-3.648188	-0.570569	-3.238876
H	-5.231734	0.095037	-2.862955
H	-3.779287	0.968788	-2.389728
H	-0.380439	0.328891	-1.838022
H	2.987661	-1.923689	0.951764
H	1.750805	-0.362488	-2.836597
H	1.616129	2.137861	1.536795
H	0.018933	4.469913	-1.492404

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	1.731034
Cl2	C20	1.723446
O3	C9	1.417509
O3	C8	1.388126
O4	C10	1.412435
O4	C8	1.397055
N5	C11	1.435493
N5	C19	1.342136
N5	N6	1.336032
N6	C21	1.310226
N7	C21	1.350077
N7	C19	1.306746
C8	C11	1.534056
C8	C12	1.529376
C9	C10	1.535802
C9	C13	1.513514
C9	H22	1.099782
C10	H23	1.093917
C10	H24	1.093123
C11	H26	1.089583
C11	H25	1.089349
C12	C15	1.392732
C12	C16	1.392355
C13	C14	1.521733
C13	H28	1.093848
C13	H27	1.093583
C14	H29	1.091387
C14	H30	1.089464
C14	H31	1.089084
C15	C17	1.387490
C16	C18	1.382889
C16	H32	1.081209
C17	C20	1.383100
C17	H33	1.080632
C18	C20	1.383959
C18	H34	1.080594
C19	H35	1.079608
C21	H36	1.078764

Total SCF energy

	Value	Units
Total Energy	-1777.69981399	Eh
Nuclear Repulsion	2057.32909875	Eh
Electronic Energy	-3835.02891274	Eh
One Electron Energy	-6528.06299465	Eh
Two Electron Energy	2693.03408191	Eh
Potential Energy	-3550.51648341	Eh
Kinetic Energy	1772.81666942	Eh
Virial Ratio	2.00275446
Dispersion correction	-0.021067869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.67999	30.60653	-1.07346
y	4.17826	-5.24582	-1.06756
z	-9.73386	9.71214	-0.02172
μ [Debye]			3.84851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69981399	Eh
Final Single Point Energy	-1777.72088186
Nuclear Repulsion	2057.32909875	Eh
Dispersion correction	-0.021067869	Eh

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