etaconazole_RR_CONF27_gas

Title:	etaconazole_RR_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209675
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_CONF27_gas
Cl	-0.460366	0.986547	-2.411062
Cl	3.668319	2.662763	0.503928
O	-2.450449	0.008613	-0.421614
O	-1.708781	-1.060737	1.411393
N	0.117210	-2.572278	-0.490164
N	0.284566	-3.336690	0.592124
N	2.219176	-3.123826	-0.524366
C	-1.356769	-0.676797	0.112625
C	-3.295432	0.413629	0.642839
C	-3.051068	-0.699946	1.652402
C	-1.129228	-1.919022	-0.770938
C	-0.098413	0.184350	0.182495
C	-2.966131	1.805050	1.165376
C	-3.023898	2.879124	0.090339
C	0.357959	0.955692	-0.883221
C	0.676370	0.178814	1.339102
C	1.509345	1.723161	-0.790889
C	1.833732	0.927696	1.452791
C	1.285142	-2.448002	-1.139583
C	2.239003	1.707112	0.383826
C	1.556189	-3.647205	0.528595
H	-4.319116	0.399588	0.257833
H	-3.150732	-0.376805	2.690150
H	-3.722571	-1.550742	1.489480
H	-1.130335	-1.626083	-1.819596
H	-1.945111	-2.625223	-0.616239
H	-3.686220	2.036247	1.956438
H	-1.981633	1.805016	1.642013
H	-2.809096	3.860263	0.512403
H	-2.299818	2.693581	-0.701297
H	-4.011968	2.929138	-0.370512
H	0.366554	-0.432365	2.173854
H	1.832371	2.320885	-1.631165
H	2.414522	0.900721	2.363699
H	1.397421	-1.866173	-2.042113
H	2.023236	-4.281440	1.265615

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	1.733466
Cl2	C20	1.723554
O3	C9	1.418131
O3	C8	1.396902
O4	C10	1.410670
O4	C8	1.399329
N5	C11	1.434986
N5	C19	1.342108
N5	N6	1.335545
N6	C21	1.310527
N7	C21	1.349890
N7	C19	1.306771
C8	C11	1.541292
C8	C12	1.526406
C9	C10	1.522820
C9	C13	1.522346
C9	H22	1.093780
C10	H24	1.096045
C10	H23	1.091455
C11	H26	1.090099
C11	H25	1.088806
C12	C15	1.392478
C12	C16	1.392142
C13	C14	1.520749
C13	H27	1.094422
C13	H28	1.093809
C14	H31	1.091406
C14	H29	1.089455
C14	H30	1.088763
C15	C17	1.386803
C16	C18	1.383198
C16	H32	1.079971
C17	C20	1.382973
C17	H33	1.080594
C18	C20	1.383626
C18	H34	1.080647
C19	H35	1.079672
C21	H36	1.078696

Total SCF energy

	Value	Units
Total Energy	-1777.69844925	Eh
Nuclear Repulsion	2084.10411747	Eh
Electronic Energy	-3861.80256672	Eh
One Electron Energy	-6581.70771062	Eh
Two Electron Energy	2719.90514389	Eh
Potential Energy	-3550.51146743	Eh
Kinetic Energy	1772.81301818	Eh
Virial Ratio	2.00275575
Dispersion correction	-0.022440259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.97426	22.44420	-1.53006
y	-1.27476	1.95283	0.67807
z	9.39808	-9.06794	0.33014
μ [Debye]			4.33588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69844925	Eh
Final Single Point Energy	-1777.72088951
Nuclear Repulsion	2084.10411747	Eh
Dispersion correction	-0.022440259	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License