etaconazole_RS_CONF23_water

Title:	etaconazole_RS_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209328
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_CONF23_water
Cl	0.250245	-0.747160	-2.629098
Cl	4.489113	-1.620155	0.477790
O	-2.089325	-0.759359	-0.809775
O	-1.896904	0.065476	1.251142
N	-0.408489	2.355534	0.082108
N	0.800048	2.584013	-0.442107
N	0.668585	3.438374	1.628745
C	-1.297719	0.067436	-0.010872
C	-2.797140	-1.682507	0.020225
C	-2.421145	-1.239393	1.437719
C	-1.360815	1.494145	-0.570479
C	0.148698	-0.420616	0.082455
C	-4.282944	-1.637030	-0.292058
C	-4.948532	-0.286175	-0.078081
C	0.907486	-0.781127	-1.028122
C	0.789370	-0.427601	1.317924
C	2.237696	-1.156271	-0.917208
C	2.116739	-0.793978	1.459925
C	-0.463418	2.856516	1.318267
C	2.829886	-1.159446	0.333107
C	1.401683	3.235986	0.516888
H	-2.423875	-2.692567	-0.170573
H	-3.271548	-1.177546	2.116202
H	-1.676603	-1.906368	1.883043
H	-2.366216	1.892172	-0.431685
H	-1.141546	1.499120	-1.635027
H	-4.764220	-2.393117	0.334018
H	-4.434603	-1.963513	-1.324169
H	-4.859572	0.063393	0.951554
H	-4.532687	0.481757	-0.730592
H	-6.013836	-0.354000	-0.299240
H	0.244536	-0.134765	2.204161
H	2.802357	-1.433583	-1.796329
H	2.580276	-0.788848	2.436285
H	-1.341445	2.794326	1.940716
H	2.414857	3.589324	0.407009

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	1.730966
Cl2	C20	1.728068
O3	C9	1.429022
O3	C8	1.395878
O4	C10	1.418564
O4	C8	1.397035
N5	C11	1.440412
N5	N6	1.336999
N5	C19	1.334949
N6	C21	1.306409
N7	C21	1.347078
N7	C19	1.310109
C8	C11	1.533832
C8	C12	1.529388
C9	C10	1.531996
C9	C13	1.518948
C9	H22	1.093596
C10	H24	1.094309
C10	H23	1.089656
C11	H25	1.090193
C11	H26	1.086907
C12	C15	1.392519
C12	C16	1.391723
C13	C14	1.521053
C13	H27	1.093282
C13	H28	1.093090
C14	H29	1.090990
C14	H30	1.090146
C14	H31	1.090130
C15	C17	1.386540
C16	C18	1.384307
C16	H32	1.080747
C17	C20	1.383469
C17	H33	1.081017
C18	C20	1.382702
C18	H34	1.080820
C19	H35	1.078073
C21	H36	1.078630

Solvation input


CPCM Dielectric	-0.02683756Eh
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	-1777.71661973	Eh
Nuclear Repulsion	2071.19314362	Eh
Electronic Energy	-3848.90976335	Eh
One Electron Energy	-6556.38940772	Eh
Two Electron Energy	2707.47964437	Eh
Potential Energy	-3550.53615643	Eh
Kinetic Energy	1772.81953671	Eh
Virial Ratio	2.00276231
Dispersion correction	-0.021883906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.56953	31.42200	-2.14753
y	0.96383	-2.34196	-1.37813
z	8.50578	-7.76391	0.74187
μ [Debye]			6.75443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71661973	Eh
Final Single Point Energy	-1777.73850363
CPCM Dielectric	-0.02683756	Eh
Nuclear Repulsion	2071.19314362	Eh
Dispersion correction	-0.021883906	Eh

Report data

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