etaconazole_RS_CONF105_octanol

Title:	etaconazole_RS_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209436
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_CONF105_octanol
Cl	0.619499	-1.564713	2.440976
Cl	4.476039	-1.610856	-1.232956
O	-1.891006	0.252473	-0.836788
O	-1.890120	-1.088777	0.941696
N	-0.524330	2.275372	0.623240
N	-1.231178	3.133159	-0.115704
N	0.936027	3.697733	-0.118403
C	-1.171607	-0.079292	0.309509
C	-2.715516	-0.850972	-1.214468
C	-2.468140	-1.864429	-0.091776
C	-1.138927	1.134357	1.247598
C	0.244573	-0.524311	-0.064685
C	-4.155370	-0.391947	-1.371821
C	-4.756835	0.275732	-0.144888
C	1.104361	-1.167135	0.825576
C	0.748936	-0.223544	-1.326625
C	2.402279	-1.507819	0.474742
C	2.040283	-0.550551	-1.704186
C	0.767069	2.621136	0.608383
C	2.858287	-1.194226	-0.793526
C	-0.316970	3.966746	-0.538106
H	-2.364447	-1.253369	-2.169797
H	-3.378137	-2.329288	0.288430
H	-1.788753	-2.660911	-0.413730
H	-0.591291	0.898686	2.158792
H	-2.156422	1.401950	1.529652
H	-4.745775	-1.268705	-1.653123
H	-4.212772	0.291688	-2.223324
H	-4.237093	1.201627	0.103530
H	-5.800556	0.532803	-0.329597
H	-4.738095	-0.367345	0.736860
H	0.119397	0.287352	-2.041459
H	3.045617	-2.008117	1.185384
H	2.397216	-0.299673	-2.693307
H	1.530621	2.074606	1.140595
H	-0.563028	4.809721	-1.165290

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	1.732823
Cl2	C20	1.727368
O3	C9	1.428303
O3	C8	1.393413
O4	C10	1.415559
O4	C8	1.391036
N5	C11	1.438564
N5	C19	1.336969
N5	N6	1.334718
N6	C21	1.307313
N7	C21	1.348525
N7	C19	1.309895
C8	C11	1.534283
C8	C12	1.530892
C9	C10	1.532556
C9	C13	1.519422
C9	H22	1.094453
C10	H24	1.095265
C10	H23	1.090296
C11	H26	1.089246
C11	H25	1.088908
C12	C15	1.394641
C12	C16	1.391882
C13	C14	1.520829
C13	H27	1.093807
C13	H28	1.093485
C14	H31	1.091503
C14	H30	1.090668
C14	H29	1.090470
C15	C17	1.386990
C16	C18	1.384580
C16	H32	1.080889
C17	C20	1.383758
C17	H33	1.081293
C18	C20	1.383022
C18	H34	1.081065
C19	H35	1.079331
C21	H36	1.079125

Solvation input


CPCM Dielectric	-0.02381435Eh
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	-1777.72453499	Eh
Nuclear Repulsion	2056.21274723	Eh
Electronic Energy	-3833.93728221	Eh
One Electron Energy	-6526.01247376	Eh
Two Electron Energy	2692.07519155	Eh
Potential Energy	-3550.52853885	Eh
Kinetic Energy	1772.80400387	Eh
Virial Ratio	2.00277556
Dispersion correction	-0.021561127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.76119	31.76372	-0.99747
y	5.57773	-7.19804	-1.62030
z	-6.78334	6.55567	-0.22768
μ [Debye]			4.87082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72453499	Eh
Final Single Point Energy	-1777.74609611
CPCM Dielectric	-0.02381435	Eh
Nuclear Repulsion	2056.21274723	Eh
Dispersion correction	-0.021561127	Eh

Report data

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