etaconazole_RS_CONF106_gas

Title:	etaconazole_RS_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437854
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_RS_CONF106_gas
Cl	1.128045	0.118038	-2.322649
Cl	4.111380	-3.721794	-0.150053
O	-1.266922	0.255243	-0.584090
O	-1.053784	0.044932	1.629918
N	-0.828757	2.716388	0.718582
N	-1.274593	3.438005	-0.313911
N	-2.455271	3.905373	1.534190
C	-0.347638	0.321469	0.447040
C	-2.241904	-0.702147	-0.222570
C	-2.295680	-0.547942	1.298649
C	0.214409	1.743396	0.554939
C	0.785097	-0.689618	0.267959
C	-3.539714	-0.435641	-0.963595
C	-4.046964	0.996963	-0.873732
C	1.481055	-0.843369	-0.931148
C	1.171319	-1.494408	1.335364
C	2.502099	-1.772836	-1.064382
C	2.187914	-2.427481	1.226890
C	-1.548833	3.005027	1.813643
C	2.846273	-2.563139	0.017675
C	-2.245501	4.135764	0.220371
H	-1.884502	-1.710547	-0.476016
H	-3.107339	0.107551	1.626078
H	-2.403632	-1.510482	1.803807
H	0.776318	2.007218	-0.337901
H	0.894719	1.786042	1.406744
H	-4.288462	-1.132678	-0.575484
H	-3.399155	-0.705893	-2.012439
H	-4.220191	1.319656	0.153457
H	-3.343418	1.695864	-1.320674
H	-4.994509	1.091353	-1.402945
H	0.658198	-1.392418	2.280818
H	3.020752	-1.875470	-2.006877
H	2.461095	-3.041570	2.073246
H	-1.372025	2.549109	2.774780
H	-2.821842	4.841929	-0.356474

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	1.727772
Cl2	C20	1.723691
O3	C8	1.383003
O3	C9	1.413465
O4	C8	1.405103
O4	C10	1.415466
N5	C11	1.435858
N5	C19	1.342006
N5	N6	1.336242
N6	C21	1.309575
N7	C21	1.350261
N7	C19	1.307802
C8	C11	1.532780
C8	C12	1.528874
C9	H22	1.099473
C9	C10	1.529960
C9	C13	1.518043
C10	H23	1.093467
C10	H24	1.092393
C11	H26	1.090968
C11	H25	1.087431
C12	C15	1.394939
C12	C16	1.391477
C13	H28	1.092184
C13	C14	1.522410
C13	H27	1.094127
C14	H31	1.089411
C14	H30	1.087748
C14	H29	1.090530
C15	C17	1.387152
C16	C18	1.384145
C16	H32	1.080545
C17	H33	1.080663
C17	C20	1.383431
C18	H34	1.080764
C18	C20	1.383489
C19	H35	1.078381
C21	H36	1.078697

Total SCF energy

	Value	Units
Total Energy	-1777.70128722	Eh
Nuclear Repulsion	2037.60703371	Eh
Electronic Energy	-3815.30832093	Eh
One Electron Energy	-6488.61495183	Eh
Two Electron Energy	2673.30663090	Eh
Potential Energy	-3550.51616194	Eh
Kinetic Energy	1772.81487472	Eh
Virial Ratio	2.00275630
Dispersion correction	-0.021374046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.61533	29.61432	-0.00102
y	8.44372	-9.72266	-1.27893
z	6.83977	-6.35003	0.48974
μ [Debye]			3.48097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70128722	Eh
Final Single Point Energy	-1777.72266126
Nuclear Repulsion	2037.60703371	Eh
Dispersion correction	-0.021374046	Eh

Report data

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