etaconazole_RS_CONF1_octanol

Title:	etaconazole_RS_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209441
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_CONF1_octanol
Cl	0.636505	-1.275923	2.518559
Cl	4.375853	-1.517066	-1.271004
O	-1.993736	0.296184	-0.795526
O	-1.943352	-0.977952	1.035142
N	-0.380295	2.291259	0.668831
N	0.894100	2.426357	1.042995
N	0.415220	3.836458	-0.627767
C	-1.245922	0.014469	0.355029
C	-2.901626	-0.779084	-1.051953
C	-2.532235	-1.788494	0.034586
C	-1.217058	1.268256	1.238745
C	0.163603	-0.428795	-0.038917
C	-4.331572	-0.270408	-0.980879
C	-5.342767	-1.317181	-1.422189
C	1.065499	-0.986125	0.865151
C	0.615446	-0.220256	-1.337763
C	2.356957	-1.328518	0.496452
C	1.900427	-0.549637	-1.735034
C	-0.650746	3.132556	-0.333489
C	2.763049	-1.102413	-0.807017
C	1.330137	3.363640	0.242411
H	-2.700463	-1.183591	-2.049032
H	-3.387499	-2.305628	0.468555
H	-1.826017	-2.541195	-0.332264
H	-0.832963	1.039014	2.229597
H	-2.232558	1.648850	1.349332
H	-4.420000	0.609453	-1.623349
H	-4.552064	0.059778	0.038779
H	-5.171877	-1.629162	-2.454167
H	-5.311514	-2.212435	-0.798240
H	-6.357140	-0.922210	-1.363726
H	-0.049057	0.217646	-2.068527
H	3.035007	-1.760241	1.219506
H	2.215688	-0.372754	-2.753865
H	-1.620121	3.201234	-0.801028
H	2.345636	3.725130	0.290978

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	1.732564
Cl2	C20	1.728687
O3	C9	1.430462
O3	C8	1.400845
O4	C10	1.415936
O4	C8	1.390634
N5	C11	1.439274
N5	C19	1.336252
N5	N6	1.335040
N6	C21	1.307502
N7	C21	1.348273
N7	C19	1.310863
C8	C11	1.534200
C8	C12	1.529195
C9	C10	1.528373
C9	C13	1.519391
C9	H22	1.094650
C10	H24	1.095391
C10	H23	1.089602
C11	H26	1.090102
C11	H25	1.087138
C12	C15	1.393331
C12	C16	1.390918
C13	C14	1.520856
C13	H28	1.094231
C13	H27	1.093043
C14	H30	1.091682
C14	H29	1.091565
C14	H31	1.090125
C15	C17	1.386014
C16	C18	1.384735
C16	H32	1.080434
C17	C20	1.383859
C17	H33	1.081177
C18	C20	1.382351
C18	H34	1.081061
C19	H35	1.078424
C21	H36	1.079014

Solvation input


CPCM Dielectric	-0.02342645Eh
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	-1777.72632403	Eh
Nuclear Repulsion	2050.27909529	Eh
Electronic Energy	-3828.00541931	Eh
One Electron Energy	-6514.46515163	Eh
Two Electron Energy	2686.45973231	Eh
Potential Energy	-3550.53018886	Eh
Kinetic Energy	1772.80386484	Eh
Virial Ratio	2.00277665
Dispersion correction	-0.020940735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.74462	33.50988	-2.23474
y	1.66544	-2.84693	-1.18149
z	-9.80509	9.12647	-0.67862
μ [Debye]			6.65277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72632403	Eh
Final Single Point Energy	-1777.74726476
CPCM Dielectric	-0.02342645	Eh
Nuclear Repulsion	2050.27909529	Eh
Dispersion correction	-0.020940735	Eh

Report data

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