etaconazole_RR_CONF9_water

Title:	etaconazole_RR_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209499
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_CONF9_water
Cl	0.505139	0.227659	2.858845
Cl	3.781483	2.630557	-0.587061
O	-2.037408	-0.572097	-0.790708
O	-2.050922	-0.037574	1.397213
N	0.043421	-2.557704	-0.266492
N	1.361044	-2.524183	-0.046400
N	0.934742	-3.163897	-2.153600
C	-1.255537	-0.568539	0.372126
C	-3.206387	0.219508	-0.573121
C	-3.388046	0.058238	0.924944
C	-0.888838	-2.027807	0.696910
C	-0.001415	0.274737	0.172653
C	-3.025259	1.656863	-1.036762
C	-4.329136	2.439064	-0.985284
C	0.839080	0.657118	1.214969
C	0.383964	0.631124	-1.115880
C	1.997728	1.385601	0.993624
C	1.537581	1.352869	-1.368789
C	-0.191474	-2.928784	-1.525955
C	2.335361	1.727751	-0.303531
C	1.846573	-2.896732	-1.199717
H	-4.021161	-0.248795	-1.129662
H	-3.866519	0.908660	1.409932
H	-3.957000	-0.844309	1.168331
H	-1.791645	-2.638859	0.701477
H	-0.429053	-2.103166	1.678641
H	-2.267716	2.158684	-0.428238
H	-2.647717	1.646710	-2.062076
H	-4.180956	3.458532	-1.340822
H	-5.095441	1.980349	-1.612265
H	-4.728057	2.506307	0.028048
H	-0.229109	0.340779	-1.956236
H	2.626047	1.676880	1.823502
H	1.803251	1.612380	-2.383697
H	-1.183054	-3.032406	-1.934770
H	2.909155	-2.987579	-1.360247

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	1.731554
Cl2	C20	1.728212
O3	C9	1.428459
O3	C8	1.401256
O4	C10	1.421309
O4	C8	1.401915
N5	C11	1.441541
N5	N6	1.336299
N5	C19	1.333838
N6	C21	1.305631
N7	C21	1.346368
N7	C19	1.310564
C8	C11	1.539291
C8	C12	1.524377
C9	C13	1.521105
C9	C10	1.517632
C9	H22	1.092201
C10	H24	1.094320
C10	H23	1.089664
C11	H25	1.090168
C11	H26	1.086682
C12	C15	1.392505
C12	C16	1.391347
C13	C14	1.521376
C13	H27	1.093617
C13	H28	1.092662
C14	H30	1.091214
C14	H31	1.091101
C14	H29	1.089807
C15	C17	1.386415
C16	C18	1.384092
C16	H32	1.079980
C17	C20	1.383356
C17	H33	1.080891
C18	C20	1.382666
C18	H34	1.080724
C19	H35	1.077543
C21	H36	1.078473

Solvation input


CPCM Dielectric	-0.02820448Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71625355	Eh
Nuclear Repulsion	2066.02281082	Eh
Electronic Energy	-3843.73906437	Eh
One Electron Energy	-6546.19474622	Eh
Two Electron Energy	2702.45568184	Eh
Potential Energy	-3550.54713496	Eh
Kinetic Energy	1772.83088141	Eh
Virial Ratio	2.00275569
Dispersion correction	-0.021525191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.32043	28.52750	-2.79293
y	0.11798	0.37350	0.49147
z	-10.11273	9.99364	-0.11909
μ [Debye]			7.21450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71625355	Eh
Final Single Point Energy	-1777.73777874
CPCM Dielectric	-0.02820448	Eh
Nuclear Repulsion	2066.02281082	Eh
Dispersion correction	-0.021525191	Eh

Report data

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