etaconazole_RS_CONF55_octanol

Title:	etaconazole_RS_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437789
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_RS_CONF55_octanol
Cl	1.250257	0.208057	-2.350517
Cl	4.113102	-3.727010	-0.180147
O	-1.192546	0.370020	-0.726324
O	-1.144632	0.003901	1.466702
N	-0.737260	2.718102	0.809175
N	-1.177926	3.044715	2.026206
N	-2.302620	4.176634	0.457707
C	-0.342221	0.328576	0.377875
C	-2.361108	-0.404482	-0.462591
C	-2.148232	-0.870774	0.981895
C	0.270572	1.712470	0.616095
C	0.778146	-0.697172	0.190732
C	-3.602055	0.445526	-0.672700
C	-4.878162	-0.381590	-0.623685
C	1.526776	-0.815023	-0.979141
C	1.115231	-1.537402	1.248083
C	2.551377	-1.741837	-1.101737
C	2.129904	-2.474275	1.152627
C	-1.420865	3.395363	-0.116491
C	2.839669	-2.569073	-0.030771
C	-2.111561	3.922183	1.767787
H	-2.382974	-1.260512	-1.145469
H	-3.030864	-0.760560	1.612125
H	-1.822312	-1.914875	1.027719
H	0.893181	1.994892	-0.231430
H	0.907548	1.690507	1.498745
H	-3.529464	0.939693	-1.644781
H	-3.637316	1.236684	0.082098
H	-5.753636	0.249709	-0.776109
H	-4.886832	-1.147854	-1.400984
H	-5.007862	-0.885032	0.336312
H	0.572046	-1.463730	2.180029
H	3.115721	-1.812021	-2.021268
H	2.358194	-3.114713	1.993049
H	-1.238494	3.295496	-1.174303
H	-2.672678	4.403750	2.553549

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	1.733155
Cl2	C20	1.727647
O3	C9	1.426515
O3	C8	1.394283
O4	C8	1.390979
O4	C10	1.416795
N5	N6	1.334926
N5	C11	1.436768
N5	C19	1.335236
N6	C21	1.307060
N7	C21	1.348169
N7	C19	1.310565
C8	C11	1.532131
C8	C12	1.530491
C9	C10	1.532737
C9	H22	1.095257
C9	C13	1.518752
C10	H24	1.094747
C10	H23	1.090127
C11	H26	1.088711
C11	H25	1.088900
C12	C15	1.393893
C12	C16	1.391978
C13	H28	1.094027
C13	H27	1.092892
C13	C14	1.521503
C14	H29	1.090058
C14	H30	1.091526
C14	H31	1.091728
C15	C17	1.387019
C16	C18	1.384343
C16	H32	1.081203
C17	H33	1.081179
C17	C20	1.383618
C18	H34	1.081012
C18	C20	1.383179
C19	H35	1.078053
C21	H36	1.078972

Solvation input


CPCM Dielectric	-0.02368358Eh
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	-1777.72704372	Eh
Nuclear Repulsion	2020.23402403	Eh
Electronic Energy	-3797.96106775	Eh
One Electron Energy	-6453.88771597	Eh
Two Electron Energy	2655.92664822	Eh
Potential Energy	-3550.52840237	Eh
Kinetic Energy	1772.80135865	Eh
Virial Ratio	2.00277848
Dispersion correction	-0.020340981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.73884	31.74424	0.00540
y	6.08795	-7.69332	-1.60537
z	6.15851	-6.32743	-0.16893
μ [Debye]			4.10308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72704372	Eh
Final Single Point Energy	-1777.74738471
CPCM Dielectric	-0.02368358	Eh
Nuclear Repulsion	2020.23402403	Eh
Dispersion correction	-0.020340981	Eh

Report data

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