etaconazole_RS_CONF141_water

Title:	etaconazole_RS_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437759
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_RS_CONF141_water
Cl	1.514898	-0.658304	2.373054
Cl	4.112696	-3.426437	-1.364579
O	-1.303394	0.409320	-0.991310
O	-1.132178	-0.147690	1.175231
N	-0.901540	2.689177	0.583257
N	-1.470205	2.828184	1.783733
N	-2.465228	4.168071	0.281431
C	-0.407674	0.329021	0.071167
C	-2.319474	-0.564888	-0.763159
C	-2.432506	-0.525598	0.751159
C	0.143555	1.734310	0.330824
C	0.746826	-0.619994	-0.253321
C	-3.572663	-0.233748	-1.546660
C	-4.131095	1.165506	-1.336171
C	1.632112	-1.109735	0.705214
C	0.960752	-1.009280	-1.572234
C	2.668167	-1.970387	0.373637
C	1.984688	-1.868584	-1.932440
C	-1.512320	3.481094	-0.298488
C	2.829779	-2.347252	-0.947680
C	-2.396701	3.720041	1.549270
H	-1.957415	-1.552487	-1.077547
H	-3.166807	0.207085	1.100075
H	-2.688886	-1.499528	1.169464
H	0.706946	2.068052	-0.540399
H	0.826341	1.731896	1.177377
H	-4.320837	-0.982985	-1.273484
H	-3.369730	-0.391528	-2.608791
H	-4.366117	1.369704	-0.289539
H	-3.437022	1.934153	-1.676066
H	-5.053977	1.286515	-1.904851
H	0.308512	-0.637994	-2.349789
H	3.336574	-2.338541	1.139155
H	2.114267	-2.154797	-2.966514
H	-1.214982	3.544221	-1.332972
H	-3.048263	4.073133	2.333391

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	1.731825
Cl2	C20	1.727519
O3	C9	1.426027
O3	C8	1.391984
O4	C8	1.403965
O4	C10	1.418980
N5	C11	1.437956
N5	N6	1.335607
N5	C19	1.333289
N6	C21	1.307202
N7	C21	1.346418
N7	C19	1.310068
C8	C11	1.531702
C8	C12	1.529311
C9	C10	1.519039
C9	H22	1.097852
C9	C13	1.514599
C10	H23	1.094424
C10	H24	1.090527
C11	H26	1.087591
C11	H25	1.089873
C12	C15	1.393688
C12	C16	1.391704
C13	C14	1.521205
C13	H28	1.092794
C13	H27	1.093502
C14	H30	1.089993
C14	H29	1.091957
C14	H31	1.090757
C15	C17	1.387110
C16	C18	1.384412
C16	H32	1.080677
C17	C20	1.383483
C17	H33	1.080890
C18	C20	1.383132
C18	H34	1.080749
C19	H35	1.078217
C21	H36	1.078913

Solvation input


CPCM Dielectric	-0.02911586Eh
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	-1777.71769352	Eh
Nuclear Repulsion	2028.53443300	Eh
Electronic Energy	-3806.25212652	Eh
One Electron Energy	-6470.78012355	Eh
Two Electron Energy	2664.52799703	Eh
Potential Energy	-3550.53561841	Eh
Kinetic Energy	1772.81792489	Eh
Virial Ratio	2.00276383
Dispersion correction	-0.021010260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.29498	31.20252	-0.09246
y	11.64884	-12.78610	-1.13726
z	-10.15770	8.44172	-1.71598
μ [Debye]			5.23789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71769352	Eh
Final Single Point Energy	-1777.73870378
CPCM Dielectric	-0.02911586	Eh
Nuclear Repulsion	2028.534433	Eh
Dispersion correction	-0.021010260	Eh

Report data

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