etaconazole_RS_CONF51_water

Title:	etaconazole_RS_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209306
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_CONF51_water
Cl	0.710453	-1.127996	2.561373
Cl	4.496326	-1.197314	-1.183030
O	-2.039167	-0.124653	-0.873983
O	-1.869778	-1.241567	1.066831
N	-0.551610	2.110572	0.569009
N	-0.824144	2.720365	-0.586791
N	1.229754	3.277850	0.130137
C	-1.286274	-0.227406	0.302136
C	-3.047763	-1.136343	-0.894068
C	-2.538598	-2.103697	0.160732
C	-1.393254	1.079114	1.111463
C	0.168599	-0.532055	-0.055900
C	-4.417582	-0.555120	-0.585864
C	-4.827352	0.550996	-1.545365
C	1.117179	-0.919600	0.889344
C	0.614587	-0.347353	-1.361254
C	2.445596	-1.130919	0.553447
C	1.934898	-0.549031	-1.725384
C	0.678186	2.439984	0.970567
C	2.841627	-0.942411	-0.758551
C	0.266297	3.409174	-0.800603
H	-3.050241	-1.589179	-1.888754
H	-3.330666	-2.625693	0.696179
H	-1.853092	-2.845385	-0.262463
H	-1.087796	0.915391	2.142214
H	-2.428457	1.416557	1.121418
H	-4.442295	-0.187886	0.445119
H	-5.139723	-1.374098	-0.638323
H	-4.148108	1.402195	-1.492314
H	-4.839192	0.196504	-2.578094
H	-5.827937	0.914807	-1.313312
H	-0.085039	-0.036756	-2.122628
H	3.157923	-1.433003	1.308438
H	2.244243	-0.398510	-2.750009
H	1.115710	2.069037	1.884183
H	0.371479	4.040812	-1.668467

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	1.733360
Cl2	C20	1.727190
O3	C9	1.428701
O3	C8	1.400236
O4	C10	1.418310
O4	C8	1.397769
N5	C11	1.437542
N5	C19	1.334975
N5	N6	1.334914
N6	C21	1.307377
N7	C21	1.346021
N7	C19	1.308652
C8	C11	1.540600
C8	C12	1.528940
C9	C13	1.519610
C9	C10	1.519087
C9	H22	1.092917
C10	H24	1.095040
C10	H23	1.089291
C11	H26	1.088858
C11	H25	1.087455
C12	C15	1.394088
C12	C16	1.391750
C13	C14	1.520541
C13	H27	1.094713
C13	H28	1.093144
C14	H30	1.091940
C14	H29	1.090287
C14	H31	1.089668
C15	C17	1.386425
C16	C18	1.384372
C16	H32	1.079647
C17	C20	1.383371
C17	H33	1.081053
C18	C20	1.382632
C18	H34	1.080836
C19	H35	1.078760
C21	H36	1.078526

Solvation input


CPCM Dielectric	-0.02711522Eh
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	-1777.71588577	Eh
Nuclear Repulsion	2069.30530123	Eh
Electronic Energy	-3847.02118700	Eh
One Electron Energy	-6552.62210506	Eh
Two Electron Energy	2705.60091806	Eh
Potential Energy	-3550.54950564	Eh
Kinetic Energy	1772.83361986	Eh
Virial Ratio	2.00275393
Dispersion correction	-0.021733080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.61201	32.93140	-1.68061
y	3.64551	-5.15706	-1.51155
z	-8.57351	8.69223	0.11871
μ [Debye]			5.75330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71588577	Eh
Final Single Point Energy	-1777.73761885
CPCM Dielectric	-0.02711522	Eh
Nuclear Repulsion	2069.30530123	Eh
Dispersion correction	-0.021733080	Eh

Report data

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