etaconazole_RR_CONF45_gas

Title:	etaconazole_RR_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209664
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_RR_CONF45_gas
Cl	1.835705	-0.267846	1.980413
Cl	3.009349	4.522454	-0.030306
O	-1.425960	-0.304383	-1.140839
O	-0.844237	-0.838202	0.962324
N	-0.181459	-2.906434	-0.799998
N	-1.028419	-3.311530	-1.751077
N	-1.051277	-4.739508	-0.020343
C	-0.335570	-0.503518	-0.295262
C	-2.623075	-0.262622	-0.382510
C	-2.235107	-1.065834	0.852931
C	0.510338	-1.651828	-0.878467
C	0.520896	0.753149	-0.191891
C	-3.066159	1.164126	-0.086166
C	-4.452864	1.217884	0.540486
C	1.497089	0.936993	0.786130
C	0.363632	1.765698	-1.132721
C	2.261689	2.092772	0.842279
C	1.117277	2.925874	-1.100022
C	-0.214123	-3.766377	0.229610
C	2.062065	3.084028	-0.101829
C	-1.521423	-4.414716	-1.244457
H	-3.392302	-0.774166	-0.967673
H	-2.714206	-0.715496	1.768617
H	-2.458282	-2.131378	0.735121
H	1.449936	-1.741285	-0.334496
H	0.742892	-1.443424	-1.921891
H	-2.338505	1.653110	0.568356
H	-3.069439	1.727548	-1.022483
H	-5.202095	0.759268	-0.106957
H	-4.490755	0.703397	1.501828
H	-4.759836	2.247744	0.717237
H	-0.374061	1.645050	-1.912821
H	3.004892	2.213644	1.617389
H	0.968701	3.696791	-1.842698
H	0.379942	-3.638148	1.121136
H	-2.242633	-5.012757	-1.779249

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	1.729916
Cl2	C20	1.723813
O3	C9	1.417706
O3	C8	1.394133
O4	C10	1.413613
O4	C8	1.397239
N5	C11	1.434844
N5	C19	1.341887
N5	N6	1.336411
N6	C21	1.310243
N7	C21	1.350919
N7	C19	1.307780
C8	C11	1.540878
C8	C12	1.524281
C9	C10	1.523805
C9	C13	1.523074
C9	H22	1.093528
C10	H24	1.095021
C10	H23	1.091216
C11	H25	1.089381
C11	H26	1.089150
C12	C15	1.394015
C12	C16	1.391096
C13	C14	1.522673
C13	H27	1.094068
C13	H28	1.092769
C14	H29	1.091264
C14	H30	1.091014
C14	H31	1.089075
C15	C17	1.386936
C16	C18	1.383856
C16	H32	1.080418
C17	C20	1.383394
C17	H33	1.080628
C18	C20	1.383483
C18	H34	1.080720
C19	H35	1.078969
C21	H36	1.078795

Total SCF energy

	Value	Units
Total Energy	-1777.70053625	Eh
Nuclear Repulsion	2028.51169477	Eh
Electronic Energy	-3806.21223102	Eh
One Electron Energy	-6470.25446801	Eh
Two Electron Energy	2664.04223699	Eh
Potential Energy	-3550.50965572	Eh
Kinetic Energy	1772.80911947	Eh
Virial Ratio	2.00275913
Dispersion correction	-0.020721845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.72678	29.32382	-0.40296
y	-6.74268	7.76784	1.02515
z	-4.46235	4.46051	-0.00184
μ [Debye]			2.79981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70053625	Eh
Final Single Point Energy	-1777.7212581
Nuclear Repulsion	2028.51169477	Eh
Dispersion correction	-0.020721845	Eh

Report data

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