etaconazole_RS_CONF6_gas

Title:	etaconazole_RS_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209459
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_CONF6_gas
Cl	0.763491	-1.344669	2.572224
Cl	4.293938	-1.610691	-1.405763
O	-2.064648	0.126302	-0.617319
O	-1.875608	-1.090570	1.235073
N	-0.533262	2.243066	0.636529
N	0.754303	2.515606	0.870014
N	-0.028024	3.799320	-0.793085
C	-1.241555	-0.099628	0.494930
C	-2.850447	-1.036446	-0.856696
C	-2.433115	-1.971122	0.287136
C	-1.202070	1.180284	1.334616
C	0.154777	-0.516614	0.038392
C	-4.326062	-0.677919	-0.848667
C	-4.698046	0.389013	-1.867084
C	1.101908	-1.067039	0.899613
C	0.542770	-0.298526	-1.279167
C	2.371718	-1.408504	0.461627
C	1.805891	-0.625894	-1.739754
C	-0.982356	3.014366	-0.365709
C	2.714231	-1.186088	-0.860085
C	1.013426	3.453712	-0.006035
H	-2.578092	-1.459080	-1.831018
H	-3.273461	-2.491634	0.747468
H	-1.700641	-2.716060	-0.043980
H	-0.669678	1.009400	2.267254
H	-2.225214	1.477374	1.569917
H	-4.611697	-0.356685	0.157667
H	-4.892262	-1.591532	-1.052771
H	-4.190760	1.331123	-1.663836
H	-4.433723	0.082921	-2.880478
H	-5.770002	0.582627	-1.852565
H	-0.160222	0.149813	-1.966422
H	3.085844	-1.836535	1.150289
H	2.078673	-0.441585	-2.769004
H	-1.993449	2.969413	-0.738527
H	1.988000	3.909952	-0.078228

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	1.728940
Cl2	C20	1.724392
O3	C9	1.423645
O3	C8	1.402007
O4	C10	1.408819
O4	C8	1.389892
N5	C11	1.436710
N5	C19	1.342040
N5	N6	1.336644
N6	C21	1.309446
N7	C21	1.350374
N7	C19	1.307499
C8	C11	1.531276
C8	C12	1.527104
C9	C10	1.534971
C9	C13	1.518567
C9	H22	1.096403
C10	H24	1.095942
C10	H23	1.090422
C11	H26	1.091079
C11	H25	1.087408
C12	C15	1.393458
C12	C16	1.390706
C13	C14	1.521147
C13	H27	1.094297
C13	H28	1.094043
C14	H30	1.091112
C14	H31	1.089397
C14	H29	1.089137
C15	C17	1.385946
C16	C18	1.383758
C16	H32	1.080521
C17	C20	1.383368
C17	H33	1.080482
C18	C20	1.383010
C18	H34	1.080618
C19	H35	1.078575
C21	H36	1.078500

Total SCF energy

	Value	Units
Total Energy	-1777.70138731	Eh
Nuclear Repulsion	2056.67194801	Eh
Electronic Energy	-3834.37333532	Eh
One Electron Energy	-6526.85215846	Eh
Two Electron Energy	2692.47882314	Eh
Potential Energy	-3550.51731228	Eh
Kinetic Energy	1772.81592496	Eh
Virial Ratio	2.00275576
Dispersion correction	-0.021194540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.13199	32.61874	-1.51325
y	4.92645	-5.98804	-1.06159
z	-9.99688	9.69018	-0.30670
μ [Debye]			4.76271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70138731	Eh
Final Single Point Energy	-1777.72258185
Nuclear Repulsion	2056.67194801	Eh
Dispersion correction	-0.021194540	Eh

Report data

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