etaconazole_RR_CONF67_gas

Title:	etaconazole_RR_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209646
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_CONF67_gas
Cl	0.777594	0.992729	-2.295985
Cl	3.548619	4.161800	0.968090
O	-1.225763	-0.254424	-0.548631
O	-0.672626	-0.944664	1.517078
N	-0.210639	-2.923922	-0.427585
N	-0.816611	-3.184073	-1.589910
N	-1.458047	-4.658194	-0.025404
C	-0.147285	-0.569807	0.274518
C	-2.445776	-0.466308	0.141196
C	-1.994916	-0.456012	1.594470
C	0.636476	-1.776585	-0.264639
C	0.778634	0.634435	0.413676
C	-3.447406	0.610790	-0.220089
C	-4.783701	0.398802	0.479266
C	1.228242	1.381013	-0.675039
C	1.233225	1.007116	1.674358
C	2.077943	2.464730	-0.509178
C	2.080171	2.085286	1.864245
C	-0.610972	-3.810571	0.497250
C	2.495391	2.812549	0.763107
C	-1.549966	-4.230807	-1.303757
H	-2.853336	-1.451627	-0.125477
H	-2.020081	0.558930	2.014318
H	-2.572746	-1.117217	2.239407
H	1.442189	-2.017784	0.430748
H	1.081349	-1.546260	-1.229960
H	-3.032896	1.588898	0.039157
H	-3.592381	0.609725	-1.302147
H	-4.692768	0.457031	1.565470
H	-5.505412	1.156577	0.177654
H	-5.211568	-0.574900	0.236157
H	0.912342	0.440272	2.536763
H	2.408630	3.029165	-1.369330
H	2.411855	2.353916	2.857101
H	-0.258304	-3.800608	1.516514
H	-2.169349	-4.710229	-2.045487

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	1.726648
Cl2	C20	1.723887
O3	C9	1.417458
O3	C8	1.392895
O4	C10	1.411815
O4	C8	1.400163
N5	C11	1.435457
N5	C19	1.342286
N5	N6	1.336368
N6	C21	1.309712
N7	C21	1.351035
N7	C19	1.307352
C8	C11	1.536647
C8	C12	1.525415
C9	C10	1.521639
C9	C13	1.514572
C9	H22	1.099124
C10	H23	1.098641
C10	H24	1.089506
C11	H25	1.091290
C11	H26	1.087569
C12	C15	1.394570
C12	C16	1.390994
C13	C14	1.523063
C13	H27	1.093491
C13	H28	1.091727
C14	H29	1.091558
C14	H31	1.090994
C14	H30	1.089064
C15	C17	1.387063
C16	C18	1.384133
C16	H32	1.080750
C17	C20	1.383456
C17	H33	1.080649
C18	C20	1.383410
C18	H34	1.080712
C19	H35	1.078598
C21	H36	1.078723

Total SCF energy

	Value	Units
Total Energy	-1777.70165833	Eh
Nuclear Repulsion	2018.43632348	Eh
Electronic Energy	-3796.13798180	Eh
One Electron Energy	-6450.24315607	Eh
Two Electron Energy	2654.10517427	Eh
Potential Energy	-3550.51070334	Eh
Kinetic Energy	1772.80904501	Eh
Virial Ratio	2.00275981
Dispersion correction	-0.019996364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.41850	28.22358	-0.19492
y	-12.01240	12.77243	0.76002
z	8.71349	-7.70313	1.01036
μ [Debye]			3.25157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70165833	Eh
Final Single Point Energy	-1777.72165469
Nuclear Repulsion	2018.43632348	Eh
Dispersion correction	-0.019996364	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License