etaconazole_RR_CONF13_octanol

Title:	etaconazole_RR_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209624
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_CONF13_octanol
Cl	0.044127	0.323690	-1.903320
Cl	3.739335	2.921228	0.889116
O	-2.046140	-0.469689	-0.045944
O	-1.738142	-0.575712	2.154893
N	-0.006609	-2.559562	-0.362688
N	1.316635	-2.450317	-0.503977
N	0.382592	-3.182137	-2.402250
C	-1.087112	-0.734147	0.928342
C	-3.042166	0.396849	0.502960
C	-2.644444	0.497478	1.978249
C	-0.668655	-2.207573	0.863336
C	0.117265	0.208458	0.842078
C	-3.094957	1.735917	-0.204916
C	-3.541059	1.637906	-1.654516
C	0.666377	0.708935	-0.337199
C	0.749609	0.562298	2.032778
C	1.774761	1.545456	-0.326501
C	1.857837	1.388965	2.071477
C	-0.550708	-2.992133	-1.503482
C	2.360060	1.880185	0.879834
C	1.503770	-2.831130	-1.741218
H	-4.007567	-0.109242	0.396440
H	-2.169064	1.459224	2.206415
H	-3.484122	0.361393	2.658499
H	-1.560554	-2.826539	0.965664
H	0.000638	-2.440608	1.690771
H	-3.793363	2.370811	0.349184
H	-2.118026	2.224121	-0.137126
H	-4.532524	1.187964	-1.735230
H	-3.592210	2.625620	-2.113950
H	-2.853268	1.036412	-2.248003
H	0.363744	0.184466	2.969597
H	2.175138	1.924669	-1.256359
H	2.315708	1.642232	3.017463
H	-1.609556	-3.158528	-1.624492
H	2.488057	-2.864676	-2.182275

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	1.728683
Cl2	C20	1.728079
O3	C9	1.429773
O3	C8	1.392446
O4	C10	1.415741
O4	C8	1.397630
N5	C11	1.437128
N5	C19	1.335879
N5	N6	1.335242
N6	C21	1.307977
N7	C21	1.348039
N7	C19	1.309555
C8	C11	1.533074
C8	C12	1.531819
C9	C10	1.531270
C9	C13	1.515579
C9	H22	1.095205
C10	H23	1.096814
C10	H24	1.089182
C11	H25	1.090447
C11	H26	1.089453
C12	C16	1.393854
C12	C15	1.393806
C13	C14	1.519853
C13	H27	1.094481
C13	H28	1.094227
C14	H29	1.091772
C14	H30	1.090539
C14	H31	1.089531
C15	C17	1.388667
C16	C18	1.383129
C16	H32	1.081332
C17	C20	1.381978
C17	H33	1.081083
C18	C20	1.383307
C18	H34	1.081055
C19	H35	1.078652
C21	H36	1.079110

Solvation input


CPCM Dielectric	-0.02442680Eh
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	-1777.72387216	Eh
Nuclear Repulsion	2093.23765083	Eh
Electronic Energy	-3870.96152299	Eh
One Electron Energy	-6600.73930452	Eh
Two Electron Energy	2729.77778152	Eh
Potential Energy	-3550.53026413	Eh
Kinetic Energy	1772.80639197	Eh
Virial Ratio	2.00277384
Dispersion correction	-0.022074622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.37927	24.38562	-1.99365
y	-1.32906	2.04084	0.71178
z	3.90442	-2.07968	1.82474
μ [Debye]			7.10384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72387216	Eh
Final Single Point Energy	-1777.74594678
CPCM Dielectric	-0.0244268	Eh
Nuclear Repulsion	2093.23765083	Eh
Dispersion correction	-0.022074622	Eh

Report data

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