etaconazole_RS_CONF37_octanol

Title:	etaconazole_RS_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437797
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_CONF37_octanol
Cl	1.078400	0.022868	-2.325683
Cl	4.269736	-3.604624	-0.080587
O	-1.280386	0.132114	-0.593631
O	-1.095524	-0.060226	1.622683
N	-0.880498	2.628391	0.719795
N	-1.374384	3.268824	-0.341596
N	-2.467735	3.874381	1.515829
C	-0.377769	0.229271	0.462904
C	-2.460482	-0.544856	-0.168420
C	-2.108602	-0.979367	1.251861
C	0.169016	1.655106	0.594105
C	0.791533	-0.740420	0.285511
C	-3.665934	0.375335	-0.245073
C	-3.909951	0.936563	-1.635812
C	1.482590	-0.893919	-0.915603
C	1.233955	-1.486429	1.374089
C	2.549850	-1.772187	-1.036456
C	2.295482	-2.370029	1.281587
C	-1.544253	2.995071	1.820179
C	2.943115	-2.508274	0.066965
C	-2.320349	4.005257	0.181019
H	-2.617143	-1.412850	-0.816697
H	-2.936570	-0.886049	1.954601
H	-1.740412	-2.010381	1.285327
H	0.773206	1.919729	-0.270793
H	0.812350	1.709957	1.472645
H	-3.552355	1.190720	0.475945
H	-4.537861	-0.200905	0.078155
H	-3.068249	1.539182	-1.975357
H	-4.071598	0.139618	-2.365220
H	-4.796007	1.572703	-1.646140
H	0.737187	-1.379133	2.328365
H	3.066001	-1.874843	-1.981040
H	2.608753	-2.937125	2.146996
H	-1.315063	2.612525	2.802208
H	-2.925309	4.666632	-0.419836

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	1.729796
Cl2	C20	1.727333
O3	C8	1.392991
O3	C9	1.425384
O4	C8	1.394298
O4	C10	1.417271
N5	C11	1.436858
N5	C19	1.336364
N5	N6	1.334402
N6	C21	1.307788
N7	C21	1.349285
N7	C19	1.310967
C8	C11	1.532708
C8	C12	1.529391
C9	C10	1.526374
C9	C13	1.518467
C9	H22	1.094632
C10	H24	1.095296
C10	H23	1.089992
C11	H26	1.090284
C11	H25	1.087713
C12	C15	1.394201
C12	C16	1.391858
C13	H27	1.094358
C13	C14	1.519433
C13	H28	1.093977
C14	H30	1.092377
C14	H31	1.090814
C14	H29	1.089451
C15	C17	1.387445
C16	C18	1.384249
C16	H32	1.081172
C17	H33	1.081290
C17	C20	1.383481
C18	H34	1.081050
C18	C20	1.383419
C19	H35	1.078541
C21	H36	1.079083

Solvation input


CPCM Dielectric	-0.02334278Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72685044	Eh
Nuclear Repulsion	2037.90240323	Eh
Electronic Energy	-3815.62925367	Eh
One Electron Energy	-6489.47110563	Eh
Two Electron Energy	2673.84185197	Eh
Potential Energy	-3550.53020717	Eh
Kinetic Energy	1772.80335673	Eh
Virial Ratio	2.00277724
Dispersion correction	-0.021320859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.43560	29.53939	0.10380
y	9.13667	-10.75308	-1.61642
z	6.11330	-4.99988	1.11342
μ [Debye]			4.99596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72685044	Eh
Final Single Point Energy	-1777.7481713
CPCM Dielectric	-0.02334278	Eh
Nuclear Repulsion	2037.90240323	Eh
Dispersion correction	-0.021320859	Eh

Report data

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