etaconazole_RS_CONF32_gas

Title:	etaconazole_RS_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209473
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_CONF32_gas
Cl	0.022336	0.778434	-1.786121
Cl	4.257368	-2.288937	-0.851132
O	-2.028097	0.040373	0.112005
O	-1.628135	-1.140326	1.943422
N	-0.380871	2.197825	1.156651
N	0.931284	2.433057	1.060344
N	-0.225092	3.922151	-0.153982
C	-1.070085	-0.179012	1.087617
C	-2.583380	-1.227240	-0.188903
C	-2.465242	-1.966619	1.156949
C	-0.891177	1.094489	1.917357
C	0.256404	-0.690816	0.521967
C	-3.994725	-1.062849	-0.709055
C	-4.064364	-0.290551	-2.018490
C	0.802943	-0.316854	-0.704357
C	1.002110	-1.565603	1.309222
C	2.029146	-0.811749	-1.128864
C	2.228477	-2.063319	0.911167
C	-1.055485	3.092588	0.419356
C	2.734552	-1.680574	-0.318650
C	0.976942	3.473023	0.265248
H	-1.969630	-1.727715	-0.951255
H	-3.430024	-2.067833	1.661266
H	-2.033667	-2.963825	1.033815
H	-0.204144	0.904286	2.740447
H	-1.860778	1.368906	2.335797
H	-4.602019	-0.572305	0.057247
H	-4.419502	-2.061442	-0.846693
H	-3.676254	0.720847	-1.907206
H	-3.482367	-0.781856	-2.799362
H	-5.092650	-0.216799	-2.371043
H	0.607451	-1.871647	2.268209
H	2.428204	-0.509878	-2.086561
H	2.780366	-2.739322	1.548605
H	-2.130954	3.094867	0.335098
H	1.912226	3.929599	-0.017770

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	1.726041
Cl2	C20	1.724126
O3	C9	1.416237
O3	C8	1.384823
O4	C10	1.414937
O4	C8	1.402835
N5	C11	1.434028
N5	C19	1.341383
N5	N6	1.336548
N6	C21	1.309882
N7	C21	1.349946
N7	C19	1.306309
C8	C11	1.530451
C8	C12	1.530188
C9	C10	1.540115
C9	C13	1.513102
C9	H22	1.099247
C10	H24	1.093544
C10	H23	1.093336
C11	H26	1.091111
C11	H25	1.088884
C12	C15	1.393708
C12	C16	1.393234
C13	C14	1.521813
C13	H27	1.093919
C13	H28	1.093877
C14	H30	1.090808
C14	H31	1.089544
C14	H29	1.089008
C15	C17	1.388777
C16	C18	1.382080
C16	H32	1.081238
C17	C20	1.381630
C17	H33	1.080535
C18	C20	1.383855
C18	H34	1.080689
C19	H35	1.078767
C21	H36	1.078572

Total SCF energy

	Value	Units
Total Energy	-1777.69919407	Eh
Nuclear Repulsion	2082.19645291	Eh
Electronic Energy	-3859.89564698	Eh
One Electron Energy	-6578.13644993	Eh
Two Electron Energy	2718.24080295	Eh
Potential Energy	-3550.52047270	Eh
Kinetic Energy	1772.82127863	Eh
Virial Ratio	2.00275150
Dispersion correction	-0.021539544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.38678	28.10349	-1.28329
y	-2.84282	1.47568	-1.36714
z	4.53536	-3.99641	0.53895
μ [Debye]			4.95904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69919407	Eh
Final Single Point Energy	-1777.72073361
Nuclear Repulsion	2082.19645291	Eh
Dispersion correction	-0.021539544	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License