etaconazole_RR_CONF29_gas

Title:	etaconazole_RR_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209674
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF29_gas
Cl	0.254450	-0.634485	2.863710
Cl	3.782363	2.522737	0.425127
O	-2.105806	-0.204295	-0.957365
O	-2.218522	-0.422668	1.256187
N	0.014865	-2.424723	-0.793135
N	-0.090821	-2.356111	-2.122445
N	2.027008	-2.794926	-1.525568
C	-1.379818	-0.619281	0.162204
C	-3.125993	0.696826	-0.547167
C	-2.952417	0.744381	0.975026
C	-1.092593	-2.125979	0.068697
C	-0.081519	0.182482	0.272676
C	-3.002859	2.048483	-1.225655
C	-4.151849	2.974072	-0.847019
C	0.691003	0.235451	1.430656
C	0.409264	0.846223	-0.848143
C	1.873937	0.957335	1.487246
C	1.590968	1.564586	-0.820772
C	1.288652	-2.676317	-0.453860
C	2.313162	1.624378	0.357907
C	1.136655	-2.588332	-2.518781
H	-4.092192	0.249846	-0.811640
H	-2.403752	1.643986	1.286091
H	-3.892321	0.707485	1.524711
H	-1.982242	-2.639108	-0.294611
H	-0.858113	-2.505528	1.062109
H	-2.046940	2.506718	-0.955733
H	-2.987966	1.904095	-2.308284
H	-4.162048	3.199408	0.220962
H	-4.077330	3.924309	-1.373978
H	-5.118344	2.535230	-1.100466
H	-0.146293	0.788411	-1.772930
H	2.447588	0.989061	2.402472
H	1.947118	2.066250	-1.709161
H	1.617935	-2.764300	0.570715
H	1.399612	-2.617208	-3.564553

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	1.732343
Cl2	C20	1.723403
O3	C9	1.421641
O3	C8	1.397393
O4	C10	1.407003
O4	C8	1.392437
N5	C11	1.434735
N5	C19	1.341991
N5	N6	1.335269
N6	C21	1.310613
N7	C21	1.349771
N7	C19	1.306827
C8	C11	1.536678
C8	C12	1.529905
C9	C10	1.532795
C9	C13	1.517394
C9	H22	1.096940
C10	H23	1.098674
C10	H24	1.089465
C11	H25	1.089389
C11	H26	1.088993
C12	C15	1.393023
C12	C16	1.391997
C13	C14	1.523239
C13	H27	1.093901
C13	H28	1.092316
C14	H29	1.091542
C14	H31	1.091298
C14	H30	1.089123
C15	C17	1.386958
C16	C18	1.383192
C16	H32	1.080378
C17	C20	1.383211
C17	H33	1.080611
C18	C20	1.383627
C18	H34	1.080622
C19	H35	1.079779
C21	H36	1.078712

Total SCF energy

	Value	Units
Total Energy	-1777.69872912	Eh
Nuclear Repulsion	2066.44876861	Eh
Electronic Energy	-3844.14749773	Eh
One Electron Energy	-6546.30091674	Eh
Two Electron Energy	2702.15341901	Eh
Potential Energy	-3550.51536115	Eh
Kinetic Energy	1772.81663203	Eh
Virial Ratio	2.00275386
Dispersion correction	-0.021673076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.28053	26.94126	-1.33928
y	6.53199	-5.65616	0.87582
z	-11.60956	12.01932	0.40975
μ [Debye]			4.19868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69872912	Eh
Nuclear Repulsion	2066.44876861	Eh
Dispersion correction	-0.021673076	Eh

Report data

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