etaconazole_RS_CONF42_gas

Title:	etaconazole_RS_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437836
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_CONF42_gas
Cl	1.511950	0.542999	-2.045867
Cl	4.186665	-3.714746	-0.289133
O	-1.108830	0.363708	-0.746170
O	-1.302800	-0.351345	1.360955
N	-0.876696	2.509009	1.033614
N	-1.642224	2.687701	2.113766
N	-2.257502	4.090596	0.473725
C	-0.398181	0.162200	0.439012
C	-2.369130	-0.291663	-0.675376
C	-2.256678	-1.086101	0.625814
C	0.136804	1.496550	0.976132
C	0.768241	-0.801540	0.217957
C	-3.505052	0.718181	-0.687008
C	-4.861921	0.055596	-0.879609
C	1.648749	-0.707717	-0.858769
C	1.004292	-1.811134	1.145930
C	2.699660	-1.598440	-1.019233
C	2.044856	-2.712907	1.007531
C	-1.263090	3.348858	0.061518
C	2.886365	-2.601901	-0.085228
C	-2.452836	3.644675	1.733799
H	-2.459582	-0.959046	-1.539390
H	-3.182611	-1.119708	1.200278
H	-1.918773	-2.114228	0.447670
H	0.946325	1.851864	0.339723
H	0.539499	1.349466	1.977359
H	-3.331155	1.433020	-1.493936
H	-3.495327	1.291919	0.243875
H	-4.908734	-0.497128	-1.819634
H	-5.099517	-0.643648	-0.075734
H	-5.655822	0.800806	-0.898902
H	0.352404	-1.895816	2.004355
H	3.364186	-1.505440	-1.866385
H	2.198674	-3.490262	1.742426
H	-0.794280	3.378364	-0.909769
H	-3.207296	4.044955	2.392864

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	1.729799
Cl2	C20	1.723595
O3	C8	1.396526
O3	C9	1.422280
O4	C10	1.410738
O4	C8	1.389979
N5	C11	1.433722
N5	N6	1.335924
N5	C19	1.341498
N6	C21	1.310445
N7	C21	1.350847
N7	C19	1.307266
C8	C12	1.529118
C8	C11	1.534665
C9	C13	1.519947
C9	H22	1.095492
C9	C10	1.528683
C10	H24	1.096795
C10	H23	1.090179
C11	H26	1.089152
C11	H25	1.089307
C12	C15	1.394072
C12	C16	1.391450
C13	H27	1.091956
C13	H28	1.093532
C13	C14	1.522238
C14	H30	1.091608
C14	H29	1.091486
C14	H31	1.089031
C15	C17	1.386921
C16	C18	1.383879
C16	H32	1.081213
C17	H33	1.080699
C17	C20	1.383531
C18	H34	1.080746
C18	C20	1.383684
C19	H35	1.078912
C21	H36	1.078796

Total SCF energy

	Value	Units
Total Energy	-1777.70142149	Eh
Nuclear Repulsion	2027.40770346	Eh
Electronic Energy	-3805.10912495	Eh
One Electron Energy	-6468.10437380	Eh
Two Electron Energy	2662.99524885	Eh
Potential Energy	-3550.51178336	Eh
Kinetic Energy	1772.81036187	Eh
Virial Ratio	2.00275893
Dispersion correction	-0.020822302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.66622	32.63545	-0.03077
y	6.34000	-7.51360	-1.17360
z	4.67513	-4.82053	-0.14540
μ [Debye]			3.00688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70142149	Eh
Final Single Point Energy	-1777.72224379
Nuclear Repulsion	2027.40770346	Eh
Dispersion correction	-0.020822302	Eh

Report data

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