etaconazole_RS_CONF4_gas

Title:	etaconazole_RS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437838
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_CONF4_gas
Cl	0.066309	-0.297741	-2.735621
Cl	4.146202	-2.235585	0.085989
O	-2.200227	-0.156560	-0.839715
O	-1.851835	0.346411	1.293577
N	-0.166936	2.569798	0.460680
N	1.083872	2.750757	0.025468
N	0.886683	3.441407	2.149157
C	-1.279053	0.430041	0.015701
C	-2.745876	-1.262064	-0.146224
C	-2.673980	-0.804843	1.322353
C	-1.145123	1.908316	-0.357635
C	0.075091	-0.276481	-0.001727
C	-4.141565	-1.556204	-0.654269
C	-4.737061	-2.791463	0.007265
C	0.739828	-0.621236	-1.176622
C	0.725604	-0.542247	1.198809
C	1.986582	-1.226786	-1.156090
C	1.972233	-1.140591	1.246130
C	-0.264681	2.980586	1.734584
C	2.594407	-1.483932	0.059582
C	1.677653	3.277163	1.067074
H	-2.108693	-2.145070	-0.296529
H	-3.654361	-0.523350	1.717642
H	-2.250597	-1.576204	1.971415
H	-2.116405	2.391196	-0.239968
H	-0.833226	2.011293	-1.394502
H	-4.100213	-1.701400	-1.735797
H	-4.779181	-0.685688	-0.477018
H	-4.122674	-3.675075	-0.171688
H	-4.835747	-2.672348	1.087805
H	-5.731397	-3.001396	-0.384083
H	0.249981	-0.262566	2.128005
H	2.478830	-1.485866	-2.082391
H	2.453308	-1.330135	2.195002
H	-1.179097	2.925854	2.303882
H	2.718935	3.557207	1.045835

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	1.728802
Cl2	C20	1.724456
O3	C8	1.387227
O3	C9	1.414497
O4	C10	1.414969
O4	C8	1.402869
N5	N6	1.336666
N5	C19	1.342063
N5	C11	1.436679
N6	C21	1.309436
N7	C21	1.350375
N7	C19	1.307618
C8	C11	1.530560
C8	C12	1.527476
C9	C10	1.539785
C9	H22	1.099224
C9	C13	1.514125
C10	H23	1.093910
C10	H24	1.093404
C11	H26	1.087648
C11	H25	1.091058
C12	C15	1.393237
C12	C16	1.391073
C13	H27	1.092014
C13	C14	1.522533
C13	H28	1.093513
C14	H29	1.090993
C14	H30	1.091556
C14	H31	1.089004
C15	C17	1.386185
C16	C18	1.383596
C16	H32	1.080668
C17	H33	1.080493
C17	C20	1.383269
C18	H34	1.080610
C18	C20	1.383069
C19	H35	1.078542
C21	H36	1.078492

Total SCF energy

	Value	Units
Total Energy	-1777.70143235	Eh
Nuclear Repulsion	2049.01089869	Eh
Electronic Energy	-3826.71233104	Eh
One Electron Energy	-6511.53003553	Eh
Two Electron Energy	2684.81770449	Eh
Potential Energy	-3550.51479805	Eh
Kinetic Energy	1772.81336570	Eh
Virial Ratio	2.00275724
Dispersion correction	-0.020777572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.62373	30.00942	-1.61431
y	-3.88115	2.85115	-1.03000
z	9.10761	-8.96965	0.13796
μ [Debye]			4.87993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70143235	Eh
Final Single Point Energy	-1777.72220992
Nuclear Repulsion	2049.01089869	Eh
Dispersion correction	-0.020777572	Eh

Report data

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