etaconazole_RS_CONF48_gas

Title:	etaconazole_RS_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209465
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_CONF48_gas
Cl	1.483129	0.318207	-2.182724
Cl	4.191662	-3.709882	0.008766
O	-1.106742	0.326291	-0.817012
O	-1.267157	-0.162986	1.356756
N	-0.855802	2.602704	0.874722
N	-1.128390	3.444425	-0.126449
N	-2.549371	3.769855	1.577837
C	-0.374199	0.240149	0.362250
C	-2.370103	-0.301335	-0.661989
C	-2.260154	-0.942271	0.722559
C	0.178547	1.614669	0.759730
C	0.779315	-0.754410	0.231041
C	-3.493094	0.715083	-0.792869
C	-4.859787	0.051968	-0.889465
C	1.641504	-0.785258	-0.864555
C	1.028582	-1.653697	1.263338
C	2.688623	-1.692503	-0.937626
C	2.066957	-2.567187	1.213105
C	-1.717989	2.807419	1.882861
C	2.891251	-2.582304	0.101917
C	-2.147212	4.123582	0.337613
H	-2.476391	-1.066255	-1.439345
H	-3.177591	-0.875313	1.308085
H	-1.958920	-1.994668	0.663753
H	0.891237	1.965350	0.016622
H	0.703703	1.521955	1.711944
H	-3.310438	1.317957	-1.684478
H	-3.469999	1.404611	0.055627
H	-5.092815	-0.546749	-0.006595
H	-5.646823	0.798775	-0.983411
H	-4.926598	-0.605545	-1.758028
H	0.389692	-1.641765	2.135390
H	3.339512	-1.698378	-1.800253
H	2.232007	-3.256056	2.029282
H	-1.696108	2.245692	2.803215
H	-2.614003	4.909972	-0.234324

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	1.726351
Cl2	C20	1.723711
O3	C9	1.419164
O3	C8	1.390934
O4	C10	1.412634
O4	C8	1.396042
N5	C11	1.435031
N5	C19	1.342244
N5	N6	1.336092
N6	C21	1.309430
N7	C21	1.350929
N7	C19	1.307868
C8	C11	1.533892
C8	C12	1.528711
C9	C10	1.529660
C9	C13	1.520310
C9	H22	1.095756
C10	H24	1.096239
C10	H23	1.090420
C11	H26	1.091374
C11	H25	1.087710
C12	C15	1.394508
C12	C16	1.391578
C13	C14	1.522137
C13	H28	1.093585
C13	H27	1.091690
C14	H29	1.091890
C14	H31	1.091416
C14	H30	1.089024
C15	C17	1.387404
C16	C18	1.383911
C16	H32	1.081109
C17	C20	1.383276
C17	H33	1.080656
C18	C20	1.383629
C18	H34	1.080707
C19	H35	1.078456
C21	H36	1.078617

Total SCF energy

	Value	Units
Total Energy	-1777.70123982	Eh
Nuclear Repulsion	2025.23237011	Eh
Electronic Energy	-3802.93360993	Eh
One Electron Energy	-6463.84769497	Eh
Two Electron Energy	2660.91408504	Eh
Potential Energy	-3550.51040676	Eh
Kinetic Energy	1772.80916694	Eh
Virial Ratio	2.00275950
Dispersion correction	-0.020688993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.87585	32.71007	-0.16578
y	6.87791	-8.14119	-1.26329
z	5.59074	-5.14218	0.44856
μ [Debye]			3.43339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70123982	Eh
Final Single Point Energy	-1777.72192881
Nuclear Repulsion	2025.23237011	Eh
Dispersion correction	-0.020688993	Eh

Report data

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