etaconazole_RR_CONF27_water

Title:	etaconazole_RR_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209550
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_CONF27_water
Cl	-0.453474	0.955779	-2.402303
Cl	3.743606	2.487640	0.494392
O	-2.475098	-0.001421	-0.423415
O	-1.751257	-1.088445	1.408503
N	0.113980	-2.552892	-0.510465
N	0.350220	-3.248859	0.604044
N	2.255544	-2.927180	-0.539633
C	-1.386539	-0.695023	0.112819
C	-3.317282	0.420066	0.647350
C	-3.093988	-0.694664	1.653877
C	-1.157088	-1.934001	-0.775358
C	-0.118711	0.154367	0.194460
C	-2.964718	1.805534	1.164103
C	-3.019326	2.876777	0.087437
C	0.365433	0.903937	-0.875411
C	0.650577	0.139519	1.355021
C	1.544757	1.629019	-0.792164
C	1.834817	0.847065	1.464954
C	1.258847	-2.355789	-1.166680
C	2.270173	1.592837	0.384757
C	1.639826	-3.452215	0.535720
H	-4.340639	0.418862	0.265895
H	-3.184426	-0.368983	2.690455
H	-3.778703	-1.531786	1.489483
H	-1.175046	-1.656245	-1.827070
H	-1.957097	-2.655121	-0.611216
H	-3.680313	2.043233	1.955661
H	-1.978896	1.797821	1.638396
H	-2.795306	3.858199	0.505261
H	-2.299701	2.688098	-0.709160
H	-4.010343	2.932447	-0.366954
H	0.321623	-0.438478	2.205342
H	1.891290	2.206188	-1.637999
H	2.404649	0.810609	2.382628
H	1.314912	-1.818352	-2.100515
H	2.161589	-4.013793	1.294468

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	1.733406
Cl2	C20	1.727338
O3	C9	1.425995
O3	C8	1.397709
O4	C10	1.420633
O4	C8	1.402354
N5	C11	1.438335
N5	N6	1.335032
N5	C19	1.334237
N6	C21	1.307328
N7	C21	1.345791
N7	C19	1.308847
C8	C11	1.541614
C8	C12	1.528240
C9	C13	1.520150
C9	C10	1.518414
C9	H22	1.092140
C10	H24	1.093907
C10	H23	1.090294
C11	H26	1.089482
C11	H25	1.087920
C12	C15	1.393153
C12	C16	1.392453
C13	C14	1.519787
C13	H28	1.094010
C13	H27	1.093225
C14	H31	1.091643
C14	H30	1.089966
C14	H29	1.089932
C15	C17	1.386895
C16	C18	1.383883
C16	H32	1.079508
C17	C20	1.382997
C17	H33	1.081039
C18	C20	1.382945
C18	H34	1.080816
C19	H35	1.078902
C21	H36	1.078566

Solvation input


CPCM Dielectric	-0.02825293Eh
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	-1777.71612312	Eh
Nuclear Repulsion	2093.16076362	Eh
Electronic Energy	-3870.87688673	Eh
One Electron Energy	-6600.34408966	Eh
Two Electron Energy	2729.46720293	Eh
Potential Energy	-3550.54929167	Eh
Kinetic Energy	1772.83316855	Eh
Virial Ratio	2.00275432
Dispersion correction	-0.022766030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.26053	22.11972	-2.14081
y	-0.73129	1.50959	0.77830
z	9.40723	-9.06241	0.34482
μ [Debye]			5.85591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71612312	Eh
Final Single Point Energy	-1777.73888915
CPCM Dielectric	-0.02825293	Eh
Nuclear Repulsion	2093.16076362	Eh
Dispersion correction	-0.022766030	Eh

Report data

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