etaconazole_RR_CONF99_gas

Title:	etaconazole_RR_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437940
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_RR_CONF99_gas
Cl	1.977280	-0.276882	2.013337
Cl	2.895488	4.560147	-0.010346
O	-1.487342	-0.323906	-0.867773
O	-0.733674	-0.974288	1.147387
N	-0.241659	-2.901335	-0.833515
N	-0.975778	-3.229916	-1.901246
N	-1.242943	-4.746261	-0.269447
C	-0.329842	-0.551154	-0.121260
C	-2.628859	-0.701450	-0.112585
C	-2.095102	-0.645094	1.310143
C	0.496564	-1.671609	-0.774405
C	0.496753	0.728985	-0.060707
C	-3.812199	0.196206	-0.428075
C	-3.578418	1.690523	-0.257840
C	1.528644	0.927730	0.855407
C	0.256504	1.747564	-0.978233
C	2.264790	2.103502	0.878069
C	0.982069	2.925504	-0.980168
C	-0.419767	-3.813829	0.134285
C	1.982067	3.098700	-0.039569
C	-1.554140	-4.342160	-1.520064
H	-2.902794	-1.734468	-0.363066
H	-2.208779	0.346381	1.763630
H	-2.556663	-1.382175	1.967251
H	1.417818	-1.835869	-0.215916
H	0.762834	-1.385146	-1.790441
H	-4.132618	-0.007343	-1.452036
H	-4.640643	-0.128278	0.208610
H	-3.287667	1.958128	0.757257
H	-2.803428	2.056062	-0.928031
H	-4.491296	2.239953	-0.484096
H	-0.523346	1.616869	-1.714228
H	3.052034	2.235259	1.606486
H	0.768895	3.698920	-1.704262
H	0.067466	-3.755994	1.094895
H	-2.219526	-4.888239	-2.170311

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	1.730077
Cl2	C20	1.723664
O3	C9	1.419827
O3	C8	1.395969
O4	C10	1.410087
O4	C8	1.396992
N5	C11	1.435511
N5	C19	1.342015
N5	N6	1.336767
N6	C21	1.310301
N7	C21	1.350624
N7	C19	1.307688
C8	C12	1.525019
C8	C11	1.537844
C9	C10	1.520601
C9	H22	1.097683
C9	C13	1.518425
C10	H24	1.090008
C10	H23	1.096173
C11	H26	1.088710
C11	H25	1.089771
C12	C16	1.391789
C12	C15	1.394117
C13	C14	1.522044
C13	H27	1.092061
C13	H28	1.094064
C14	H29	1.089298
C14	H30	1.087835
C14	H31	1.089225
C15	C17	1.387395
C16	H32	1.080248
C16	C18	1.383471
C17	H33	1.080604
C17	C20	1.382899
C18	C20	1.383734
C18	H34	1.080707
C19	H35	1.078662
C21	H36	1.078778

Total SCF energy

	Value	Units
Total Energy	-1777.70068892	Eh
Nuclear Repulsion	2030.31811821	Eh
Electronic Energy	-3808.01880713	Eh
One Electron Energy	-6473.89910995	Eh
Two Electron Energy	2665.88030281	Eh
Potential Energy	-3550.51583247	Eh
Kinetic Energy	1772.81514355	Eh
Virial Ratio	2.00275581
Dispersion correction	-0.020885937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.88440	28.44798	-0.43642
y	-6.66779	7.64922	0.98143
z	-6.08031	6.27214	0.19183
μ [Debye]			2.77331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70068892	Eh
Final Single Point Energy	-1777.72157486
Nuclear Repulsion	2030.31811821	Eh
Dispersion correction	-0.020885937	Eh

Report data

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