etaconazole_RR_CONF50_octanol

Title:	etaconazole_RR_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437912
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_RR_CONF50_octanol
Cl	0.155164	1.128304	-2.214972
Cl	3.192374	4.295619	0.806975
O	-1.357968	-0.501041	-0.304601
O	-0.423167	-1.234344	1.588436
N	-0.111993	-3.014808	-0.588156
N	0.012442	-4.031645	0.267577
N	-1.595586	-4.460320	-1.230880
C	-0.131642	-0.736291	0.320821
C	-2.409438	-0.532910	0.659140
C	-1.656493	-0.658590	1.977444
C	0.653308	-1.805865	-0.445731
C	0.694735	0.547574	0.406989
C	-3.285616	0.697255	0.556556
C	-3.975507	0.836569	-0.791159
C	0.864683	1.426050	-0.662043
C	1.347683	0.860184	1.595605
C	1.630457	2.576943	-0.548639
C	2.114190	2.004311	1.738941
C	-1.079822	-3.279275	-1.470200
C	2.244814	2.858311	0.658872
C	-0.891283	-4.875015	-0.158318
H	-3.013448	-1.430239	0.477151
H	-1.507086	0.318141	2.454954
H	-2.143628	-1.320772	2.691716
H	1.575968	-2.043309	0.081423
H	0.923185	-1.440091	-1.435064
H	-4.036205	0.632545	1.350027
H	-2.687245	1.588468	0.766828
H	-4.591487	-0.035963	-1.017956
H	-4.628866	1.709586	-0.803946
H	-3.253213	0.955232	-1.599187
H	1.256704	0.195559	2.443498
H	1.743659	3.241311	-1.394058
H	2.598835	2.217959	2.681363
H	-1.359041	-2.599498	-2.259279
H	-1.045852	-5.830913	0.317935

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	1.733107
Cl2	C20	1.727906
O3	C9	1.426675
O3	C8	1.396557
O4	C8	1.392800
O4	C10	1.415596
N5	N6	1.334811
N5	C11	1.437885
N5	C19	1.335903
N6	C21	1.307432
N7	C19	1.310784
N7	C21	1.348482
C8	C12	1.529259
C8	C11	1.532233
C9	H22	1.096881
C9	C10	1.523367
C9	C13	1.513776
C10	H24	1.089022
C10	H23	1.097425
C11	H26	1.088763
C11	H25	1.088840
C12	C16	1.391716
C12	C15	1.394070
C13	H28	1.093857
C13	H27	1.094151
C13	C14	1.520426
C14	H31	1.090275
C14	H30	1.090505
C14	H29	1.091870
C15	C17	1.387020
C16	C18	1.384596
C16	H32	1.081169
C17	C20	1.383722
C17	H33	1.081172
C18	C20	1.383086
C18	H34	1.081058
C19	H35	1.078288
C21	H36	1.079097

Solvation input


CPCM Dielectric	-0.02301085Eh
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	-1777.72749723	Eh
Nuclear Repulsion	2031.01649687	Eh
Electronic Energy	-3808.74399410	Eh
One Electron Energy	-6475.37924272	Eh
Two Electron Energy	2666.63524862	Eh
Potential Energy	-3550.53204970	Eh
Kinetic Energy	1772.80455247	Eh
Virial Ratio	2.00277692
Dispersion correction	-0.020469390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.43255	23.20993	-0.22262
y	-10.92167	12.32602	1.40435
z	6.36913	-5.55636	0.81276
μ [Debye]			4.16292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72749723	Eh
Final Single Point Energy	-1777.74796662
CPCM Dielectric	-0.02301085	Eh
Nuclear Repulsion	2031.01649687	Eh
Dispersion correction	-0.020469390	Eh

Report data

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