etaconazole_RS_CONF38_octanol

Title:	etaconazole_RS_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209404
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_CONF38_octanol
Cl	0.413954	0.918602	-1.861577
Cl	4.428528	-2.258905	-0.441471
O	-1.907989	0.132424	-0.367700
O	-1.837418	-1.192300	1.422763
N	-0.394972	2.139252	1.126340
N	0.924081	2.308472	1.244296
N	0.025668	3.965855	0.037951
C	-1.136037	-0.193297	0.745146
C	-2.835737	-0.918780	-0.636070
C	-2.473511	-1.964609	0.418601
C	-1.065397	1.004395	1.700099
C	0.260575	-0.690895	0.361172
C	-4.256840	-0.390686	-0.531652
C	-5.286615	-1.399078	-1.017012
C	0.998075	-0.260428	-0.739567
C	0.871903	-1.609277	1.213260
C	2.275242	-0.744815	-0.992851
C	2.144744	-2.101122	0.988704
C	-0.916656	3.131438	0.400246
C	2.837202	-1.662577	-0.125953
C	1.131008	3.413836	0.576469
H	-2.655128	-1.301330	-1.645874
H	-3.335072	-2.463239	0.862038
H	-1.799563	-2.730577	0.020340
H	-0.541605	0.725959	2.613832
H	-2.080761	1.298607	1.967364
H	-4.334681	0.521217	-1.128676
H	-4.466044	-0.107953	0.504626
H	-5.115815	-1.673561	-2.059570
H	-5.275629	-2.318821	-0.429002
H	-6.293509	-0.987328	-0.948144
H	0.337514	-1.959181	2.085880
H	2.823009	-0.398613	-1.858260
H	2.582441	-2.813288	1.674205
H	-1.968536	3.203685	0.173421
H	2.116428	3.842930	0.479474

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	1.729224
Cl2	C20	1.728432
O3	C9	1.427504
O3	C8	1.392993
O4	C10	1.417539
O4	C8	1.396104
N5	C11	1.437557
N5	C19	1.335590
N5	N6	1.335084
N6	C21	1.307915
N7	C21	1.347777
N7	C19	1.309765
C8	C11	1.533425
C8	C12	1.531524
C9	C10	1.528822
C9	C13	1.519645
C9	H22	1.094837
C10	H24	1.095228
C10	H23	1.089750
C11	H26	1.090392
C11	H25	1.089400
C12	C16	1.393988
C12	C15	1.393138
C13	C14	1.520811
C13	H28	1.094338
C13	H27	1.092732
C14	H30	1.091698
C14	H29	1.091531
C14	H31	1.090008
C15	C17	1.389222
C16	C18	1.382918
C16	H32	1.081420
C17	C20	1.381882
C17	H33	1.081128
C18	C20	1.383575
C18	H34	1.081051
C19	H35	1.078481
C21	H36	1.079158

Solvation input


CPCM Dielectric	-0.02451729Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72373604	Eh
Nuclear Repulsion	2061.79398057	Eh
Electronic Energy	-3839.51771662	Eh
One Electron Energy	-6537.75642947	Eh
Two Electron Energy	2698.23871285	Eh
Potential Energy	-3550.52734942	Eh
Kinetic Energy	1772.80361337	Eh
Virial Ratio	2.00277533
Dispersion correction	-0.020983872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.69593	32.58196	-2.11397
y	-4.66185	2.83070	-1.83115
z	5.30096	-4.67339	0.62757
μ [Debye]			7.28561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72373604	Eh
Final Single Point Energy	-1777.74471991
CPCM Dielectric	-0.02451729	Eh
Nuclear Repulsion	2061.79398057	Eh
Dispersion correction	-0.020983872	Eh

Report data

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