etaconazole_RR_CONF83_gas

Title:	etaconazole_RR_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209637
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_CONF83_gas
Cl	0.647484	0.038604	3.026621
Cl	4.120352	2.638350	-0.061768
O	-1.890760	-0.016536	-0.678175
O	-1.907916	0.123939	1.566968
N	-0.220500	-2.329962	-0.560056
N	-0.909980	-2.754426	-1.623519
N	1.294382	-2.899766	-2.011085
C	-1.141035	-0.279554	0.462478
C	-3.252327	0.079338	-0.301151
C	-3.126393	0.660965	1.098203
C	-0.888255	-1.796958	0.594545
C	0.170687	0.484042	0.368653
C	-4.009212	0.928050	-1.298211
C	-4.056640	0.316483	-2.691161
C	1.025334	0.657253	1.455635
C	0.589618	0.989991	-0.858482
C	2.236513	1.322263	1.331045
C	1.796065	1.650255	-1.008397
C	1.094885	-2.418310	-0.812125
C	2.613579	1.816372	0.095446
C	0.036818	-3.087216	-2.465271
H	-3.703209	-0.923725	-0.261434
H	-3.089956	1.757036	1.071774
H	-3.933233	0.356274	1.766180
H	-1.838425	-2.319714	0.703316
H	-0.292882	-2.005844	1.482665
H	-5.026819	1.060398	-0.919083
H	-3.559387	1.924199	-1.333271
H	-4.631372	0.944654	-3.370906
H	-3.058264	0.197101	-3.109017
H	-4.524669	-0.668588	-2.675640
H	-0.041083	0.860382	-1.725523
H	2.875668	1.449731	2.192981
H	2.096082	2.026484	-1.975914
H	1.853487	-2.127615	-0.101079
H	-0.186122	-3.488629	-3.441383

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	1.730172
Cl2	C20	1.723580
O3	C9	1.416052
O3	C8	1.390092
O4	C10	1.411674
O4	C8	1.403856
N5	C11	1.436347
N5	C19	1.342230
N5	N6	1.336602
N6	C21	1.309856
N7	C21	1.350144
N7	C19	1.307327
C8	C11	1.543974
C8	C12	1.520690
C9	C10	1.520638
C9	C13	1.512387
C9	H22	1.100458
C10	H23	1.096995
C10	H24	1.090881
C11	H25	1.089921
C11	H26	1.089431
C12	C15	1.393540
C12	C16	1.391886
C13	C14	1.522029
C13	H27	1.093974
C13	H28	1.093565
C14	H31	1.090714
C14	H29	1.089481
C14	H30	1.088857
C15	C17	1.387341
C16	C18	1.383451
C16	H32	1.079973
C17	C20	1.383122
C17	H33	1.080602
C18	C20	1.383616
C18	H34	1.080577
C19	H35	1.079614
C21	H36	1.078716

Total SCF energy

	Value	Units
Total Energy	-1777.70001355	Eh
Nuclear Repulsion	2042.53333486	Eh
Electronic Energy	-3820.23334841	Eh
One Electron Energy	-6498.49208963	Eh
Two Electron Energy	2678.25874123	Eh
Potential Energy	-3550.51130810	Eh
Kinetic Energy	1772.81129455	Eh
Virial Ratio	2.00275761
Dispersion correction	-0.020546578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.85161	30.54636	-1.30525
y	-4.52412	5.13508	0.61096
z	-14.97650	15.37881	0.40231
μ [Debye]			3.80319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70001355	Eh
Final Single Point Energy	-1777.72056013
Nuclear Repulsion	2042.53333486	Eh
Dispersion correction	-0.020546578	Eh

Report data

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