etaconazole_RR_CONF7_octanol

Title:	etaconazole_RR_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209579
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_CONF7_octanol
Cl	0.164068	0.125283	-2.025905
Cl	3.663593	2.954075	0.796823
O	-2.021463	-0.545191	-0.252565
O	-1.852543	-0.523292	1.962789
N	0.097824	-2.644199	-0.267178
N	1.425191	-2.502903	-0.272390
N	0.729441	-3.441733	-2.181171
C	-1.123530	-0.748863	0.791522
C	-3.021046	0.382412	0.169967
C	-2.748149	0.533793	1.673235
C	-0.701100	-2.221333	0.849445
C	0.079303	0.195015	0.719695
C	-2.959768	1.693400	-0.592235
C	-4.084485	2.628784	-0.170286
C	0.691205	0.624020	-0.457083
C	0.639633	0.629033	1.919283
C	1.788135	1.474903	-0.437654
C	1.736972	1.469743	1.967074
C	-0.303385	-3.202531	-1.412402
C	2.299851	1.893007	0.776337
C	1.760142	-2.990649	-1.438391
H	-3.993321	-0.090179	-0.003550
H	-2.296036	1.505127	1.908539
H	-3.638153	0.412457	2.289385
H	-1.598947	-2.838674	0.886070
H	-0.131808	-2.400950	1.760726
H	-1.991627	2.175185	-0.425662
H	-3.033863	1.492696	-1.663057
H	-5.064511	2.185870	-0.357943
H	-4.035744	2.881037	0.891199
H	-4.037830	3.566753	-0.723495
H	0.203700	0.304820	2.854280
H	2.237795	1.799861	-1.365603
H	2.140695	1.786442	2.918577
H	-1.337289	-3.418416	-1.631140
H	2.788446	-3.033038	-1.762662

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	1.728530
Cl2	C20	1.728027
O3	C9	1.427637
O3	C8	1.392079
O4	C10	1.415408
O4	C8	1.397930
N5	C11	1.436643
N5	C19	1.335755
N5	N6	1.334876
N6	C21	1.307535
N7	C21	1.348163
N7	C19	1.309562
C8	C11	1.532961
C8	C12	1.530644
C9	C10	1.535319
C9	C13	1.517694
C9	H22	1.094883
C10	H23	1.096934
C10	H24	1.089252
C11	H25	1.090220
C11	H26	1.089398
C12	C15	1.394014
C12	C16	1.393324
C13	C14	1.522489
C13	H27	1.094148
C13	H28	1.091985
C14	H30	1.092134
C14	H29	1.091714
C14	H31	1.089955
C15	C17	1.388393
C16	C18	1.383196
C16	H32	1.081375
C17	C20	1.382186
C17	H33	1.081148
C18	C20	1.383416
C18	H34	1.081040
C19	H35	1.078615
C21	H36	1.079054

Solvation input


CPCM Dielectric	-0.02482369Eh
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	-1777.72400671	Eh
Nuclear Repulsion	2082.38882993	Eh
Electronic Energy	-3860.11283664	Eh
One Electron Energy	-6579.00735455	Eh
Two Electron Energy	2718.89451791	Eh
Potential Energy	-3550.52924480	Eh
Kinetic Energy	1772.80523809	Eh
Virial Ratio	2.00277457
Dispersion correction	-0.021751672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.84419	25.71488	-2.12931
y	1.51472	-0.69575	0.81898
z	6.76385	-5.19844	1.56541
μ [Debye]			7.03264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72400671	Eh
Final Single Point Energy	-1777.74575838
CPCM Dielectric	-0.02482369	Eh
Nuclear Repulsion	2082.38882993	Eh
Dispersion correction	-0.021751672	Eh

Report data

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