etaconazole_RR_CONF98_water

Title:	etaconazole_RR_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209497
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_CONF98_water
Cl	1.863208	-0.254983	1.848602
Cl	2.829395	4.577259	-0.172730
O	-1.582940	-0.313974	-1.064491
O	-0.869958	-0.862186	0.995270
N	-0.179585	-2.905862	-0.812261
N	-1.126295	-3.342997	-1.647621
N	-0.826574	-4.800815	0.033998
C	-0.438035	-0.504555	-0.284720
C	-2.767279	-0.592374	-0.320418
C	-2.227299	-1.268007	0.934769
C	0.425071	-1.606819	-0.930335
C	0.392116	0.770905	-0.220281
C	-3.599878	0.653963	-0.070725
C	-2.951347	1.737298	0.776774
C	1.425636	0.961195	0.695199
C	0.159414	1.790581	-1.137829
C	2.176689	2.127050	0.719540
C	0.895818	2.962833	-1.139391
C	-0.025034	-3.775492	0.186914
C	1.898565	3.122198	-0.200011
C	-1.476795	-4.477868	-1.100361
H	-3.365040	-1.295781	-0.904312
H	-2.728362	-0.940187	1.846394
H	-2.317533	-2.356932	0.881059
H	1.404542	-1.657607	-0.458918
H	0.584223	-1.379164	-1.983263
H	-3.900299	1.071071	-1.035336
H	-4.523724	0.317577	0.408318
H	-2.637026	1.371625	1.755323
H	-2.080683	2.174184	0.289565
H	-3.660001	2.547100	0.951838
H	-0.623109	1.677699	-1.873874
H	2.967266	2.250534	1.446203
H	0.682133	3.735798	-1.863773
H	0.685072	-3.630195	0.985623
H	-2.231406	-5.107372	-1.544931

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	1.732310
Cl2	C20	1.727539
O3	C9	1.426117
O3	C8	1.398274
O4	C10	1.418001
O4	C8	1.397438
N5	C11	1.437728
N5	N6	1.336104
N5	C19	1.333602
N6	C21	1.307775
N7	C21	1.346793
N7	C19	1.310396
C8	C11	1.541673
C8	C12	1.523188
C9	C10	1.524320
C9	C13	1.519514
C9	H22	1.092260
C10	H24	1.093977
C10	H23	1.090683
C11	H26	1.088951
C11	H25	1.088199
C12	C15	1.393728
C12	C16	1.391324
C13	C14	1.520678
C13	H28	1.093677
C13	H27	1.093026
C14	H29	1.090904
C14	H31	1.090237
C14	H30	1.089173
C15	C17	1.387044
C16	C18	1.384366
C16	H32	1.080207
C17	C20	1.383202
C17	H33	1.080879
C18	C20	1.383233
C18	H34	1.080678
C19	H35	1.078563
C21	H36	1.078590

Solvation input


CPCM Dielectric	-0.02568080Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71530001	Eh
Nuclear Repulsion	2047.39284111	Eh
Electronic Energy	-3825.10814112	Eh
One Electron Energy	-6508.30959581	Eh
Two Electron Energy	2683.20145469	Eh
Potential Energy	-3550.53591832	Eh
Kinetic Energy	1772.82061831	Eh
Virial Ratio	2.00276096
Dispersion correction	-0.021764340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.81302	26.33966	-0.47336
y	-7.06923	8.08504	1.01581
z	-3.22982	3.13659	-0.09323
μ [Debye]			2.85840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71530001	Eh
Final Single Point Energy	-1777.73706435
CPCM Dielectric	-0.0256808	Eh
Nuclear Repulsion	2047.39284111	Eh
Dispersion correction	-0.021764340	Eh

Report data

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