etaconazole_RS_CONF87_water

Title:	etaconazole_RS_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209284
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_CONF87_water
Cl	1.233804	0.153853	-2.362453
Cl	4.062833	-3.760572	-0.120144
O	-1.200229	0.370314	-0.694950
O	-1.044310	0.134850	1.534944
N	-0.688676	2.787787	0.726040
N	-1.361707	3.374198	-0.268097
N	-2.230911	3.955600	1.718543
C	-0.304208	0.394026	0.369117
C	-2.360840	-0.347135	-0.298154
C	-2.407652	-0.062747	1.193429
C	0.321395	1.791713	0.488379
C	0.792776	-0.656349	0.216424
C	-3.559773	0.148288	-1.075828
C	-4.832705	-0.583065	-0.676062
C	1.520859	-0.822568	-0.961157
C	1.126217	-1.477161	1.289880
C	2.523802	-1.773921	-1.074122
C	2.124612	-2.432913	1.206347
C	-1.227154	3.132819	1.897188
C	2.814514	-2.574236	0.016089
C	-2.266853	4.061714	0.375928
H	-2.217177	-1.421729	-0.476244
H	-2.992639	0.837510	1.416898
H	-2.807551	-0.890482	1.778527
H	0.872863	2.060437	-0.409429
H	1.022358	1.803269	1.322226
H	-3.377569	0.007110	-2.143443
H	-3.672643	1.223388	-0.909124
H	-5.094958	-0.408230	0.368819
H	-5.674960	-0.247777	-1.280381
H	-4.735976	-1.660686	-0.817609
H	0.594399	-1.376942	2.224434
H	3.068002	-1.884290	-2.001573
H	2.353149	-3.054663	2.060364
H	-0.845889	2.784406	2.843499
H	-2.982756	4.677377	-0.145586

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	1.731886
Cl2	C20	1.727499
O3	C9	1.420985
O3	C8	1.391278
O4	C10	1.419288
O4	C8	1.405018
N5	C11	1.438364
N5	N6	1.336098
N5	C19	1.334389
N6	C21	1.306421
N7	C21	1.347281
N7	C19	1.310119
C8	C11	1.535946
C8	C12	1.526426
C9	C10	1.519173
C9	C13	1.512502
C9	H22	1.098684
C10	H23	1.096636
C10	H24	1.089681
C11	H26	1.089396
C11	H25	1.087377
C12	C15	1.394428
C12	C16	1.391842
C13	C14	1.521528
C13	H28	1.093787
C13	H27	1.092214
C14	H29	1.091385
C14	H31	1.091173
C14	H30	1.089501
C15	C17	1.386985
C16	C18	1.384642
C16	H32	1.079938
C17	C20	1.383321
C17	H33	1.080972
C18	C20	1.382986
C18	H34	1.080809
C19	H35	1.078081
C21	H36	1.078673

Solvation input


CPCM Dielectric	-0.02718462Eh
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	-1777.71856824	Eh
Nuclear Repulsion	2021.26915240	Eh
Electronic Energy	-3798.98772064	Eh
One Electron Energy	-6456.19986738	Eh
Two Electron Energy	2657.21214675	Eh
Potential Energy	-3550.54489566	Eh
Kinetic Energy	1772.82632743	Eh
Virial Ratio	2.00275957
Dispersion correction	-0.020312574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.89119	31.85271	-0.03848
y	6.85422	-8.27785	-1.42363
z	7.11086	-6.19297	0.91789
μ [Debye]			4.30662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71856824	Eh
Final Single Point Energy	-1777.73888081
CPCM Dielectric	-0.02718462	Eh
Nuclear Repulsion	2021.2691524	Eh
Dispersion correction	-0.020312574	Eh

Report data

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