etaconazole_RS_CONF14_gas

Title:	etaconazole_RS_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209483
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_CONF14_gas
Cl	1.333924	0.430166	-2.192688
Cl	4.082485	-3.760303	-0.393505
O	-1.165815	0.412790	-0.621688
O	-1.109752	-0.147869	1.553908
N	-0.753370	2.649496	0.973397
N	-1.329662	2.885145	2.156397
N	-2.352681	4.055498	0.538976
C	-0.324154	0.284412	0.480566
C	-2.364389	-0.301357	-0.370410
C	-2.458451	-0.225062	1.146721
C	0.275494	1.661774	0.813628
C	0.789471	-0.727012	0.229211
C	-3.515928	0.338780	-1.115548
C	-4.824436	-0.403998	-0.880252
C	1.566793	-0.728518	-0.928157
C	1.080722	-1.688912	1.191769
C	2.577073	-1.657805	-1.125904
C	2.086221	-2.623704	1.019080
C	-1.383114	3.349398	0.018165
C	2.828439	-2.603340	-0.148147
C	-2.278344	3.734527	1.848977
H	-2.248186	-1.346661	-0.692830
H	-3.013781	0.662085	1.474139
H	-2.917224	-1.107677	1.594522
H	0.953913	1.983880	0.024567
H	0.841220	1.597558	1.741583
H	-3.286211	0.351461	-2.183142
H	-3.612271	1.381322	-0.799985
H	-4.753336	-1.450177	-1.181752
H	-5.124509	-0.381027	0.168557
H	-5.632935	0.046445	-1.453807
H	0.500795	-1.711060	2.102765
H	3.158768	-1.640207	-2.036284
H	2.286584	-3.360080	1.784285
H	-1.099237	3.312394	-1.021643
H	-2.935797	4.147269	2.597926

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	1.730842
Cl2	C20	1.723774
O3	C9	1.417648
O3	C8	1.392781
O4	C10	1.410939
O4	C8	1.398604
N5	C11	1.435159
N5	C19	1.341234
N5	N6	1.336837
N6	C21	1.309944
N7	C21	1.350796
N7	C19	1.307624
C8	C11	1.538712
C8	C12	1.525227
C9	C10	1.521958
C9	C13	1.513621
C9	H22	1.100054
C10	H23	1.096642
C10	H24	1.090875
C11	H25	1.089322
C11	H26	1.088701
C12	C15	1.394178
C12	C16	1.391617
C13	C14	1.522917
C13	H28	1.093506
C13	H27	1.092102
C14	H30	1.091133
C14	H29	1.091077
C14	H31	1.088823
C15	C17	1.386847
C16	C18	1.383722
C16	H32	1.080148
C17	C20	1.383196
C17	H33	1.080495
C18	C20	1.383373
C18	H34	1.080710
C19	H35	1.078497
C21	H36	1.078668

Total SCF energy

	Value	Units
Total Energy	-1777.70273127	Eh
Nuclear Repulsion	2023.54332963	Eh
Electronic Energy	-3801.24606089	Eh
One Electron Energy	-6460.36934645	Eh
Two Electron Energy	2659.12328555	Eh
Potential Energy	-3550.51977986	Eh
Kinetic Energy	1772.81704860	Eh
Virial Ratio	2.00275589
Dispersion correction	-0.020576155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.37381	32.19161	-0.18220
y	6.72237	-7.70107	-0.97870
z	5.39099	-5.55713	-0.16614
μ [Debye]			2.56541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70273127	Eh
Final Single Point Energy	-1777.72330742
Nuclear Repulsion	2023.54332963	Eh
Dispersion correction	-0.020576155	Eh

Report data

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