etaconazole_RR_CONF24_octanol

Title:	etaconazole_RR_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209616
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_CONF24_octanol
Cl	-0.466468	0.927985	-2.439725
Cl	3.680668	2.637869	0.431560
O	-2.460561	0.012442	-0.418051
O	-1.721881	-1.052683	1.418225
N	0.109659	-2.564598	-0.471345
N	0.327883	-3.231730	0.663331
N	2.210040	-3.102638	-0.544036
C	-1.370445	-0.675849	0.115382
C	-3.297372	0.437928	0.653216
C	-3.067924	-0.674945	1.661153
C	-1.149483	-1.929565	-0.754469
C	-0.108661	0.183667	0.172769
C	-2.941710	1.823517	1.171190
C	-2.975963	2.897503	0.096242
C	0.355989	0.922544	-0.913491
C	0.655176	0.217500	1.335993
C	1.514111	1.682346	-0.842374
C	1.817214	0.962861	1.433891
C	1.241928	-2.487377	-1.176523
C	2.235249	1.695457	0.337792
C	1.597538	-3.536961	0.574791
H	-4.322259	0.438137	0.274674
H	-3.164001	-0.352573	2.698743
H	-3.745679	-1.518674	1.495092
H	-1.156674	-1.666171	-1.809996
H	-1.960521	-2.637989	-0.583763
H	-3.664241	2.066030	1.955559
H	-1.961308	1.810811	1.656720
H	-3.953548	2.947806	-0.387761
H	-2.773171	3.879395	0.524955
H	-2.231749	2.719728	-0.679995
H	0.336022	-0.351427	2.196804
H	1.846506	2.251534	-1.699433
H	2.382690	0.967253	2.355300
H	1.306464	-1.990885	-2.132741
H	2.101674	-4.100577	1.344979

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	1.733740
Cl2	C20	1.728054
O3	C9	1.424396
O3	C8	1.395223
O4	C10	1.418990
O4	C8	1.401039
N5	C11	1.438355
N5	C19	1.336141
N5	N6	1.334233
N6	C21	1.308827
N7	C21	1.347431
N7	C19	1.309896
C8	C11	1.541839
C8	C12	1.527796
C9	C13	1.521397
C9	C10	1.518904
C9	H22	1.092560
C10	H24	1.094900
C10	H23	1.090755
C11	H26	1.090315
C11	H25	1.087918
C12	C15	1.393485
C12	C16	1.392006
C13	C14	1.519912
C13	H28	1.094116
C13	H27	1.093663
C14	H29	1.091999
C14	H30	1.090427
C14	H31	1.089955
C15	C17	1.386940
C16	C18	1.384008
C16	H32	1.080061
C17	C20	1.383114
C17	H33	1.081208
C18	C20	1.383070
C18	H34	1.081100
C19	H35	1.079362
C21	H36	1.079354

Solvation input


CPCM Dielectric	-0.02474634Eh
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	-1777.72436285	Eh
Nuclear Repulsion	2086.75483115	Eh
Electronic Energy	-3864.47919400	Eh
One Electron Energy	-6587.46931263	Eh
Two Electron Energy	2722.99011863	Eh
Potential Energy	-3550.52807363	Eh
Kinetic Energy	1772.80371077	Eh
Virial Ratio	2.00277563
Dispersion correction	-0.022510511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.92096	21.85015	-2.07081
y	-0.93810	1.70732	0.76922
z	9.69564	-9.36310	0.33254
μ [Debye]			5.67825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72436285	Eh
Final Single Point Energy	-1777.74687336
CPCM Dielectric	-0.02474634	Eh
Nuclear Repulsion	2086.75483115	Eh
Dispersion correction	-0.022510511	Eh

Report data

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