etaconazole_RR_CONF57_gas

Title:	etaconazole_RR_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209654
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_CONF57_gas
Cl	2.214819	-0.447792	1.817556
Cl	2.957248	4.548126	0.133820
O	-1.519912	-0.266863	-0.711313
O	-0.619789	-1.027085	1.196156
N	-0.347150	-2.828391	-0.945109
N	-1.140718	-3.073119	-1.992542
N	-1.374325	-4.676151	-0.440777
C	-0.309135	-0.537333	-0.072279
C	-2.599210	-0.415850	0.200760
C	-1.883529	-0.512300	1.542602
C	0.433672	-1.627671	-0.856779
C	0.534695	0.733534	0.005447
C	-3.565493	0.745830	0.093091
C	-4.238053	0.853177	-1.267302
C	1.661073	0.852135	0.818856
C	0.198985	1.833219	-0.778739
C	2.406839	2.020883	0.863626
C	0.929604	3.008071	-0.754601
C	-0.506007	-3.791976	-0.024275
C	2.032846	3.094620	0.075873
C	-1.732466	-4.189777	-1.649132
H	-3.120593	-1.354553	-0.027504
H	-1.796518	0.471411	2.023146
H	-2.362096	-1.198949	2.240226
H	1.387938	-1.852090	-0.381318
H	0.633580	-1.277760	-1.868046
H	-4.326828	0.619658	0.869228
H	-3.036206	1.673704	0.329889
H	-4.931922	1.692866	-1.292384
H	-3.509318	1.000096	-2.063543
H	-4.803586	-0.049251	-1.502644
H	-0.662722	1.769409	-1.427360
H	3.270805	2.087794	1.509219
H	0.641752	3.845212	-1.374566
H	0.027543	-3.805499	0.913065
H	-2.444253	-4.678073	-2.296259

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	1.730274
Cl2	C20	1.723530
O3	C9	1.420901
O3	C8	1.395528
O4	C10	1.407859
O4	C8	1.394737
N5	C11	1.434996
N5	C19	1.342262
N5	N6	1.336697
N6	C21	1.309588
N7	C21	1.350906
N7	C19	1.307370
C8	C11	1.534940
C8	C12	1.527479
C9	C10	1.523825
C9	C13	1.514858
C9	H22	1.097774
C10	H23	1.098263
C10	H24	1.089584
C11	H25	1.089519
C11	H26	1.088605
C12	C15	1.394427
C12	C16	1.391746
C13	C14	1.521358
C13	H27	1.094504
C13	H28	1.094152
C14	H31	1.090683
C14	H29	1.089569
C14	H30	1.089330
C15	C17	1.387135
C16	C18	1.383714
C16	H32	1.080426
C17	C20	1.383234
C17	H33	1.080604
C18	C20	1.383590
C18	H34	1.080750
C19	H35	1.078640
C21	H36	1.078817

Total SCF energy

	Value	Units
Total Energy	-1777.70234204	Eh
Nuclear Repulsion	2021.85608244	Eh
Electronic Energy	-3799.55842448	Eh
One Electron Energy	-6456.96510203	Eh
Two Electron Energy	2657.40667755	Eh
Potential Energy	-3550.51945317	Eh
Kinetic Energy	1772.81711113	Eh
Virial Ratio	2.00275563
Dispersion correction	-0.020309669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.61712	30.27516	-0.34196
y	-6.58078	7.71852	1.13774
z	-6.83529	7.21378	0.37849
μ [Debye]			3.16925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70234204	Eh
Final Single Point Energy	-1777.7226517
Nuclear Repulsion	2021.85608244	Eh
Dispersion correction	-0.020309669	Eh

Report data

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