etaconazole_RR_CONF5_water

Title:	etaconazole_RR_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437871
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_RR_CONF5_water
Cl	0.506219	0.019122	2.911613
Cl	3.691791	2.671093	-0.432009
O	-2.095692	-0.576182	-0.722699
O	-2.058497	-0.301528	1.489046
N	0.062763	-2.579645	-0.405187
N	1.379120	-2.552607	-0.177201
N	0.964967	-3.021605	-2.332231
C	-1.270227	-0.685912	0.405410
C	-3.148808	0.353696	-0.443555
C	-2.880332	0.747182	1.010189
C	-0.881966	-2.156280	0.596624
C	-0.032095	0.195615	0.235127
C	-3.150370	1.523836	-1.406443
C	-4.316236	2.462785	-1.129512
C	0.809005	0.543182	1.289447
C	0.338215	0.620841	-1.037348
C	1.948189	1.310081	1.096417
C	1.476148	1.375617	-1.263361
C	-0.165052	-2.844274	-1.692901
C	2.270099	1.720280	-0.184839
C	1.871383	-2.825343	-1.355912
H	-4.096561	-0.188035	-0.527329
H	-2.363877	1.712733	1.079190
H	-3.779747	0.792075	1.621279
H	-1.775540	-2.777249	0.537849
H	-0.426728	-2.312402	1.571647
H	-2.205869	2.068422	-1.324703
H	-3.216969	1.150523	-2.430655
H	-4.266302	2.892776	-0.127545
H	-4.320548	3.292313	-1.835839
H	-5.273614	1.947377	-1.220819
H	-0.274211	0.356892	-1.887227
H	2.575635	1.575674	1.935546
H	1.730570	1.687004	-2.266524
H	-1.154895	-2.919253	-2.113188
H	2.935293	-2.895575	-1.518990

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	1.731399
Cl2	C20	1.728105
O3	C8	1.402164
O3	C9	1.432357
O4	C8	1.394054
O4	C10	1.415807
N5	N6	1.336228
N5	C19	1.334217
N5	C11	1.440617
N6	C21	1.306165
N7	C21	1.346591
N7	C19	1.310394
C8	C11	1.532740
C8	C12	1.529398
C9	H22	1.094864
C9	C10	1.529798
C9	C13	1.515382
C10	H24	1.088299
C10	H23	1.097167
C11	H26	1.087330
C11	H25	1.089739
C12	C15	1.392782
C12	C16	1.391812
C13	H27	1.093315
C13	H28	1.092158
C13	C14	1.522353
C14	H31	1.091126
C14	H29	1.091478
C14	H30	1.089510
C15	C17	1.386771
C16	H32	1.080291
C16	C18	1.384074
C17	C20	1.383295
C17	H33	1.080910
C18	C20	1.382881
C18	H34	1.080754
C19	H35	1.077985
C21	H36	1.078625

Solvation input


CPCM Dielectric	-0.02653588Eh
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	-1777.71735132	Eh
Nuclear Repulsion	2068.35898756	Eh
Electronic Energy	-3846.07633888	Eh
One Electron Energy	-6550.62776297	Eh
Two Electron Energy	2704.55142409	Eh
Potential Energy	-3550.54386409	Eh
Kinetic Energy	1772.82651277	Eh
Virial Ratio	2.00275878
Dispersion correction	-0.021703068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.14384	27.73114	-2.41270
y	2.26145	-1.31300	0.94846
z	-11.45912	11.39434	-0.06478
μ [Debye]			6.59150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71735132	Eh
Final Single Point Energy	-1777.73905439
CPCM Dielectric	-0.02653588	Eh
Nuclear Repulsion	2068.35898756	Eh
Dispersion correction	-0.021703068	Eh

Report data

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