etaconazole_RS_CONF74_gas

Title:	etaconazole_RS_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209455
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_CONF74_gas
Cl	0.720267	-1.102944	2.656804
Cl	4.243212	-1.596512	-1.307655
O	-2.154814	0.013284	-0.632705
O	-1.924483	-1.014400	1.320317
N	-0.465036	2.237748	0.603551
N	-0.799444	2.847563	-0.536227
N	1.282029	3.418101	0.077291
C	-1.327920	-0.073283	0.486137
C	-2.808011	-1.237008	-0.812954
C	-2.443316	-2.008437	0.467255
C	-1.322922	1.271041	1.226347
C	0.085085	-0.484753	0.068185
C	-4.296880	-1.013029	-1.000338
C	-4.627937	-0.136029	-2.198372
C	1.043117	-0.958647	0.961306
C	0.473200	-0.332976	-1.259586
C	2.319635	-1.306089	0.545761
C	1.742364	-0.665760	-1.698222
C	0.785268	2.581106	0.949150
C	2.658430	-1.161937	-0.787775
C	0.274334	3.546953	-0.811243
H	-2.398068	-1.739859	-1.698038
H	-3.306101	-2.466546	0.952765
H	-1.700581	-2.789401	0.270387
H	-0.970244	1.115867	2.244765
H	-2.339559	1.660361	1.269373
H	-4.708887	-0.576909	-0.085295
H	-4.770234	-1.992494	-1.117559
H	-4.242340	-0.567337	-3.123867
H	-5.705920	-0.026764	-2.313114
H	-4.201022	0.860075	-2.092387
H	-0.237428	0.069784	-1.967157
H	3.040687	-1.678448	1.259321
H	2.015378	-0.534235	-2.735502
H	1.276343	2.201762	1.832615
H	0.332721	4.179321	-1.683074

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	1.731984
Cl2	C20	1.723562
O3	C9	1.422106
O3	C8	1.393935
O4	C10	1.408905
O4	C8	1.391921
N5	C11	1.434701
N5	C19	1.341862
N5	N6	1.335214
N6	C21	1.310641
N7	C21	1.349646
N7	C19	1.306702
C8	C11	1.534647
C8	C12	1.529894
C9	C10	1.538519
C9	C13	1.517238
C9	H22	1.097400
C10	H24	1.095590
C10	H23	1.090863
C11	H26	1.089482
C11	H25	1.088869
C12	C15	1.392863
C12	C16	1.391634
C13	C14	1.521188
C13	H27	1.094191
C13	H28	1.094146
C14	H29	1.091445
C14	H30	1.089565
C14	H31	1.088904
C15	C17	1.386684
C16	C18	1.383446
C16	H32	1.080678
C17	C20	1.383431
C17	H33	1.080618
C18	C20	1.383576
C18	H34	1.080641
C19	H35	1.079614
C21	H36	1.078604

Total SCF energy

	Value	Units
Total Energy	-1777.69979590	Eh
Nuclear Repulsion	2061.48866570	Eh
Electronic Energy	-3839.18846160	Eh
One Electron Energy	-6536.42510327	Eh
Two Electron Energy	2697.23664167	Eh
Potential Energy	-3550.52074527	Eh
Kinetic Energy	1772.82094936	Eh
Virial Ratio	2.00275202
Dispersion correction	-0.021268571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.68120	31.63124	-1.04996
y	2.16264	-3.29810	-1.13545
z	-10.41864	10.41568	-0.00296
μ [Debye]			3.93090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.6997959	Eh
Final Single Point Energy	-1777.72106447
Nuclear Repulsion	2061.4886657	Eh
Dispersion correction	-0.021268571	Eh

Report data

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