etaconazole_RS_CONF15_gas

Title:	etaconazole_RS_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209481
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_CONF15_gas
Cl	0.770093	-1.485512	2.500193
Cl	4.537052	-1.507777	-1.263528
O	-1.883551	0.026082	-0.813765
O	-1.789945	-1.237485	1.040987
N	-0.607182	2.183301	0.581369
N	-1.363786	2.995646	-0.162919
N	0.782313	3.639172	-0.240232
C	-1.144634	-0.213510	0.347770
C	-2.993179	-0.858870	-0.867168
C	-2.558680	-1.953981	0.098849
C	-1.166140	1.038215	1.243927
C	0.283980	-0.587089	-0.040315
C	-4.286467	-0.161865	-0.469832
C	-4.554451	1.105806	-1.267683
C	1.194800	-1.141210	0.857856
C	0.743711	-0.314503	-1.325495
C	2.499910	-1.430763	0.487041
C	2.042232	-0.588467	-1.716964
C	0.673427	2.580655	0.518916
C	2.914676	-1.152322	-0.803075
C	-0.491571	3.851936	-0.632836
H	-3.072940	-1.227550	-1.894591
H	-3.387083	-2.434429	0.620139
H	-1.961676	-2.726154	-0.401077
H	-0.612602	0.851908	2.163754
H	-2.196646	1.270435	1.509467
H	-4.267785	0.066844	0.600402
H	-5.104349	-0.874840	-0.612844
H	-3.779384	1.852209	-1.098928
H	-4.596468	0.899918	-2.338794
H	-5.510157	1.544312	-0.982180
H	0.067273	0.132342	-2.039305
H	3.182412	-1.867425	1.202110
H	2.370713	-0.359837	-2.720761
H	1.474556	2.075537	1.037249
H	-0.784552	4.665347	-1.277830

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	1.730951
Cl2	C20	1.723505
O3	C9	1.420305
O3	C8	1.397343
O4	C10	1.411362
O4	C8	1.394812
N5	C11	1.436189
N5	C19	1.342293
N5	N6	1.336532
N6	C21	1.309509
N7	C21	1.349884
N7	C19	1.307142
C8	C11	1.539602
C8	C12	1.526797
C9	C10	1.523564
C9	C13	1.521935
C9	H22	1.094479
C10	H24	1.096627
C10	H23	1.090333
C11	H25	1.089585
C11	H26	1.089211
C12	C15	1.394042
C12	C16	1.391885
C13	C14	1.521634
C13	H27	1.094558
C13	H28	1.094402
C14	H30	1.091528
C14	H31	1.089575
C14	H29	1.089185
C15	C17	1.387320
C16	C18	1.383641
C16	H32	1.080168
C17	C20	1.383459
C17	H33	1.080651
C18	C20	1.383577
C18	H34	1.080639
C19	H35	1.079639
C21	H36	1.078653

Total SCF energy

	Value	Units
Total Energy	-1777.69988490	Eh
Nuclear Repulsion	2054.23897169	Eh
Electronic Energy	-3831.93885659	Eh
One Electron Energy	-6521.91618116	Eh
Two Electron Energy	2689.97732457	Eh
Potential Energy	-3550.51068710	Eh
Kinetic Energy	1772.81080220	Eh
Virial Ratio	2.00275781
Dispersion correction	-0.021447706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.69545	32.73265	-0.96280
y	7.53824	-8.65990	-1.12166
z	-7.53208	7.48406	-0.04802
μ [Debye]			3.75929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.6998849	Eh
Final Single Point Energy	-1777.7213326
Nuclear Repulsion	2054.23897169	Eh
Dispersion correction	-0.021447706	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License