etaconazole_RR_CONF26_gas

Title:	etaconazole_RR_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209676
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_RR_CONF26_gas
Cl	-0.491257	0.926944	-2.433706
Cl	3.656368	2.673898	0.411996
O	-2.469869	0.000822	-0.403672
O	-1.714922	-1.031519	1.444161
N	0.111533	-2.565211	-0.454994
N	0.313858	-3.292160	0.647038
N	2.216186	-3.102537	-0.527524
C	-1.371833	-0.672506	0.135548
C	-3.291313	0.450678	0.660974
C	-3.042709	-0.631551	1.703911
C	-1.148811	-1.933485	-0.723008
C	-0.113350	0.190761	0.177079
C	-2.940204	1.854675	1.133694
C	-3.011890	2.897198	0.028920
C	0.336725	0.934844	-0.910406
C	0.667693	0.214986	1.329039
C	1.488275	1.704418	-0.844789
C	1.825497	0.966774	1.416723
C	1.260792	-2.453848	-1.139208
C	2.224816	1.718067	0.325697
C	1.586090	-3.594566	0.560086
H	-4.321444	0.435657	0.293658
H	-3.110807	-0.267778	2.730881
H	-3.734892	-1.473335	1.589626
H	-1.176881	-1.666402	-1.778087
H	-1.952298	-2.644764	-0.531532
H	-3.642630	2.114872	1.931654
H	-1.946588	1.861275	1.590847
H	-2.305522	2.683339	-0.771511
H	-4.008841	2.942007	-0.413007
H	-2.781054	3.888279	0.418142
H	0.362891	-0.375282	2.180519
H	1.806513	2.279828	-1.702264
H	2.411580	0.963092	2.324628
H	1.344491	-1.901646	-2.063213
H	2.077819	-4.200112	1.305168

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	1.733799
Cl2	C20	1.723485
O3	C9	1.417960
O3	C8	1.396357
O4	C10	1.410838
O4	C8	1.399667
N5	C11	1.435053
N5	C19	1.342143
N5	N6	1.335614
N6	C21	1.310566
N7	C21	1.349818
N7	C19	1.306802
C8	C11	1.541728
C8	C12	1.526674
C9	C10	1.523398
C9	C13	1.522481
C9	H22	1.093763
C10	H24	1.095800
C10	H23	1.091621
C11	H26	1.090033
C11	H25	1.088721
C12	C15	1.392426
C12	C16	1.391987
C13	C14	1.520697
C13	H27	1.094461
C13	H28	1.093757
C14	H30	1.091430
C14	H31	1.089505
C14	H29	1.088752
C15	C17	1.386585
C16	C18	1.383251
C16	H32	1.079972
C17	C20	1.383010
C17	H33	1.080572
C18	C20	1.383559
C18	H34	1.080647
C19	H35	1.079684
C21	H36	1.078717

Total SCF energy

	Value	Units
Total Energy	-1777.69838261	Eh
Nuclear Repulsion	2085.75997280	Eh
Electronic Energy	-3863.45835542	Eh
One Electron Energy	-6585.02404067	Eh
Two Electron Energy	2721.56568525	Eh
Potential Energy	-3550.51102796	Eh
Kinetic Energy	1772.81264534	Eh
Virial Ratio	2.00275592
Dispersion correction	-0.022500504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.79139	22.26209	-1.52931
y	-0.89803	1.59057	0.69254
z	9.61183	-9.27362	0.33821
μ [Debye]			4.35291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69838261	Eh
Final Single Point Energy	-1777.72088312
Nuclear Repulsion	2085.7599728	Eh
Dispersion correction	-0.022500504	Eh

Report data

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