etaconazole_RS_CONF16_gas

Title:	etaconazole_RS_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437847
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_CONF16_gas
Cl	0.067933	-0.462115	-2.700107
Cl	3.907443	-2.436743	0.417288
O	-2.262249	-0.092126	-0.909837
O	-1.964842	0.567822	1.192265
N	-0.151425	2.632101	0.269289
N	1.128009	2.720492	-0.107513
N	0.852919	3.593029	1.939198
C	-1.344361	0.517587	-0.066703
C	-2.887201	-1.105689	-0.145625
C	-2.903499	-0.489536	1.261400
C	-1.117762	1.953026	-0.548836
C	-0.031457	-0.257053	0.025043
C	-4.250370	-1.428893	-0.718009
C	-4.942753	-2.538165	0.062587
C	0.658690	-0.716290	-1.095077
C	0.552717	-0.479114	1.267469
C	1.864808	-1.389553	-0.980983
C	1.758185	-1.143789	1.407844
C	-0.296133	3.151357	1.498401
C	2.405977	-1.600557	0.274521
C	1.691088	3.304048	0.920590
H	-2.265315	-2.012606	-0.151651
H	-3.884524	-0.076045	1.516865
H	-2.623198	-1.211728	2.032592
H	-2.068460	2.487659	-0.522444
H	-0.747874	1.957698	-1.571503
H	-4.133298	-1.729930	-1.761158
H	-4.864737	-0.524337	-0.717610
H	-4.349356	-3.453658	0.068250
H	-5.124849	-2.257280	1.101504
H	-5.909168	-2.778872	-0.377852
H	0.056455	-0.112950	2.154790
H	2.377640	-1.737036	-1.866298
H	2.188093	-1.297840	2.387204
H	-1.240840	3.184447	2.017571
H	2.744574	3.534610	0.936307

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	1.729081
Cl2	C20	1.724526
O3	C8	1.387495
O3	C9	1.414883
O4	C10	1.415579
O4	C8	1.404465
N5	N6	1.336691
N5	C19	1.342119
N5	C11	1.436760
N6	C21	1.309424
N7	C19	1.307554
N7	C21	1.350407
C8	C11	1.531106
C8	C12	1.527155
C9	H22	1.099671
C9	C13	1.513378
C9	C10	1.536109
C10	H23	1.094827
C10	H24	1.093100
C11	H26	1.087514
C11	H25	1.091034
C12	C15	1.393510
C12	C16	1.390753
C13	H28	1.093466
C13	H27	1.092011
C13	C14	1.522895
C14	H29	1.090999
C14	H30	1.091514
C14	H31	1.088983
C15	C17	1.386009
C16	C18	1.383709
C16	H32	1.080597
C17	H33	1.080520
C17	C20	1.383357
C18	H34	1.080601
C18	C20	1.383001
C19	H35	1.078473
C21	H36	1.078535

Total SCF energy

	Value	Units
Total Energy	-1777.70152625	Eh
Nuclear Repulsion	2047.90911865	Eh
Electronic Energy	-3825.61064490	Eh
One Electron Energy	-6509.33412318	Eh
Two Electron Energy	2683.72347827	Eh
Potential Energy	-3550.51294095	Eh
Kinetic Energy	1772.81141470	Eh
Virial Ratio	2.00275839
Dispersion correction	-0.020713838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.08670	30.39699	-1.68971
y	-1.61630	0.66852	-0.94778
z	8.13126	-7.99790	0.13336
μ [Debye]			4.93606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70152625	Eh
Final Single Point Energy	-1777.72224009
Nuclear Repulsion	2047.90911865	Eh
Dispersion correction	-0.020713838	Eh

Report data

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