etaconazole_RS_CONF94_gas

Title:	etaconazole_RS_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209446
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_CONF94_gas
Cl	1.639277	-0.464572	2.267630
Cl	4.006084	-3.564792	-1.358702
O	-1.366677	0.319320	-1.003969
O	-1.073298	0.012134	1.179714
N	-0.861278	2.722111	0.440807
N	-1.078679	3.101690	1.703221
N	-2.579831	4.047635	0.331614
C	-0.404333	0.342095	0.012461
C	-2.449224	-0.516710	-0.602723
C	-2.048732	-0.935251	0.819246
C	0.155644	1.764292	0.115310
C	0.720633	-0.646021	-0.301917
C	-3.760801	0.243108	-0.680333
C	-4.100835	0.721413	-2.083426
C	1.660010	-1.055436	0.644648
C	0.849586	-1.158279	-1.589278
C	2.669464	-1.951639	0.324922
C	1.848661	-2.052580	-1.932156
C	-1.771169	3.291781	-0.364069
C	2.754191	-2.447968	-0.963653
C	-2.113519	3.895307	1.590678
H	-2.491266	-1.387883	-1.267937
H	-2.870687	-0.873307	1.532981
H	-1.644668	-1.954124	0.841605
H	0.615612	2.027905	-0.838072
H	0.922420	1.818044	0.884812
H	-3.734674	1.088027	0.013798
H	-4.550837	-0.425330	-0.324851
H	-5.060157	1.237207	-2.095506
H	-3.352837	1.414780	-2.465682
H	-4.166001	-0.113648	-2.783301
H	0.144060	-0.850048	-2.347820
H	3.380986	-2.256356	1.079033
H	1.919439	-2.436467	-2.939948
H	-1.797231	3.135017	-1.430714
H	-2.546008	4.390113	2.446079

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	1.727316
Cl2	C20	1.723542
O3	C9	1.425431
O3	C8	1.399912
O4	C10	1.406751
O4	C8	1.385232
N5	C11	1.434397
N5	C19	1.341734
N5	N6	1.336051
N6	C21	1.308964
N7	C21	1.351256
N7	C19	1.307373
C8	C11	1.531926
C8	C12	1.529953
C9	C10	1.535437
C9	C13	1.517755
C9	H22	1.096914
C10	H24	1.096298
C10	H23	1.090351
C11	H25	1.090871
C11	H26	1.087643
C12	C15	1.395004
C12	C16	1.391523
C13	C14	1.520878
C13	H28	1.094227
C13	H27	1.093795
C14	H31	1.091512
C14	H29	1.089260
C14	H30	1.089210
C15	C17	1.387228
C16	C18	1.384012
C16	H32	1.080814
C17	C20	1.383455
C17	H33	1.080648
C18	C20	1.383587
C18	H34	1.080751
C19	H35	1.078418
C21	H36	1.078699

Total SCF energy

	Value	Units
Total Energy	-1777.70107137	Eh
Nuclear Repulsion	2028.22386606	Eh
Electronic Energy	-3805.92493743	Eh
One Electron Energy	-6469.77469909	Eh
Two Electron Energy	2663.84976166	Eh
Potential Energy	-3550.51560497	Eh
Kinetic Energy	1772.81453360	Eh
Virial Ratio	2.00275637
Dispersion correction	-0.020854482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.32459	31.18734	-0.13725
y	10.00140	-11.13874	-1.13734
z	-10.29151	9.34076	-0.95075
μ [Debye]			3.78404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70107137	Eh
Final Single Point Energy	-1777.72192586
Nuclear Repulsion	2028.22386606	Eh
Dispersion correction	-0.020854482	Eh

Report data

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