etaconazole_RS_CONF84_water

Title:	etaconazole_RS_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437730
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_CONF84_water
Cl	1.414421	-0.611040	2.313640
Cl	4.044479	-3.545958	-1.268008
O	-1.209760	0.528968	-1.175773
O	-1.162921	0.037275	0.992182
N	-0.747001	2.787615	0.521729
N	-1.062671	3.068861	1.788745
N	-2.375634	4.218712	0.377288
C	-0.355854	0.429389	-0.071866
C	-2.356043	-0.299288	-0.963279
C	-2.111385	-0.859597	0.441383
C	0.251489	1.808203	0.187224
C	0.758535	-0.582580	-0.343513
C	-3.620656	0.529252	-1.100198
C	-4.870814	-0.336940	-1.105271
C	1.582057	-1.093211	0.659243
C	1.002468	-1.010946	-1.644746
C	2.591028	-2.004081	0.385309
C	2.003812	-1.917980	-1.948241
C	-1.544100	3.468075	-0.302855
C	2.789361	-2.410899	-0.922201
C	-2.035147	3.929900	1.647680
H	-2.359405	-1.102773	-1.706813
H	-2.998602	-0.855841	1.074382
H	-1.718097	-1.880778	0.408624
H	0.780945	2.132119	-0.708381
H	0.975402	1.775964	0.997521
H	-3.569321	1.098000	-2.031794
H	-3.671709	1.258945	-0.286975
H	-4.856013	-1.051682	-1.929749
H	-4.981412	-0.904279	-0.179512
H	-5.764862	0.275818	-1.217286
H	0.395740	-0.629107	-2.453097
H	3.210700	-2.387209	1.183769
H	2.161993	-2.230485	-2.970628
H	-1.470643	3.407671	-1.376333
H	-2.518607	4.377331	2.501776

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	1.731364
Cl2	C20	1.727212
O3	C9	1.430079
O3	C8	1.399172
O4	C8	1.391872
O4	C10	1.416807
N5	N6	1.335693
N5	C11	1.438097
N5	C19	1.333541
N6	C21	1.306521
N7	C21	1.346566
N7	C19	1.310534
C8	C12	1.529620
C8	C11	1.528765
C9	C10	1.531953
C9	H22	1.094734
C9	C13	1.518049
C10	H24	1.094787
C10	H23	1.089888
C11	H25	1.089658
C11	H26	1.087047
C12	C15	1.394436
C12	C16	1.391477
C13	H28	1.093796
C13	H27	1.092694
C13	C14	1.520924
C14	H29	1.091256
C14	H31	1.089652
C14	H30	1.091391
C15	C17	1.386631
C16	H32	1.080440
C16	C18	1.384742
C17	C20	1.383625
C17	H33	1.080888
C18	C20	1.383045
C18	H34	1.080720
C19	H35	1.077683
C21	H36	1.078614

Solvation input


CPCM Dielectric	-0.02936989Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71972615	Eh
Nuclear Repulsion	2019.09492304	Eh
Electronic Energy	-3796.81464919	Eh
One Electron Energy	-6451.76664010	Eh
Two Electron Energy	2654.95199091	Eh
Potential Energy	-3550.54366026	Eh
Kinetic Energy	1772.82393411	Eh
Virial Ratio	2.00276158
Dispersion correction	-0.020304992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.11372	32.08175	-0.03197
y	8.65782	-10.06784	-1.41002
z	-9.61750	7.85557	-1.76193
μ [Debye]			5.73657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71972615	Eh
Final Single Point Energy	-1777.74003114
CPCM Dielectric	-0.02936989	Eh
Nuclear Repulsion	2019.09492304	Eh
Dispersion correction	-0.020304992	Eh

Report data

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