tetraconazole_CONF35_octanol

Title:	tetraconazole_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206127
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF35_octanol
Cl	-1.606836	0.306861	-2.777960
Cl	-1.462342	4.922668	-0.088601
F	3.396079	-0.723150	-1.046456
F	2.064861	0.974616	-0.994433
F	3.896300	-0.409061	1.656415
F	2.566390	1.323731	1.682636
O	1.595330	-0.814824	0.263499
N	-1.366186	-3.128639	1.072959
N	-0.383267	-4.025738	0.964816
N	-2.377578	-5.034195	0.844705
C	-0.760589	-1.070804	-0.158188
C	-1.106800	-1.712621	1.193307
C	0.648221	-1.409932	-0.636282
C	-0.957954	0.424448	-0.138317
C	-1.328280	1.134653	-1.278903
C	-0.725234	1.170086	1.014021
C	2.553465	-0.034199	-0.229984
C	-1.488024	2.511080	-1.279812
C	-0.875413	2.545882	1.048150
C	-2.548706	-3.743201	0.997377
C	-1.259590	3.205518	-0.105267
C	3.379503	0.582889	0.898336
C	-1.036854	-5.152576	0.828822
H	-1.441236	-1.504731	-0.895496
H	-0.319719	-1.578055	1.934511
H	-2.013185	-1.260632	1.594158
H	0.815368	-2.486406	-0.630188
H	0.784659	-1.062300	-1.660385
H	-0.425971	0.674107	1.926838
H	-1.785705	3.028005	-2.181349
H	-0.690647	3.089399	1.964051
H	-3.488463	-3.217203	1.065057
H	4.186627	1.209315	0.515517
H	-0.525827	-6.096289	0.718092

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	1.734937
Cl2	C21	1.729159
F3	C17	1.360617
F4	C17	1.356770
F5	C22	1.351195
F6	C22	1.350972
O7	C13	1.435540
O7	C17	1.330761
N8	C12	1.444601
N8	N9	1.335145
N8	C20	1.334823
N9	C23	1.309746
N10	C23	1.346034
N10	C20	1.311205
C11	C12	1.535685
C11	C13	1.525886
C11	C14	1.508352
C11	H24	1.093250
C12	H25	1.089490
C12	H26	1.089270
C13	H28	1.090069
C13	H27	1.089390
C14	C15	1.393725
C14	C16	1.392127
C15	C18	1.385666
C16	C19	1.384389
C16	H29	1.081105
C17	C22	1.528477
C18	C21	1.383467
C18	H30	1.081015
C19	C21	1.383142
C19	H31	1.080937
C20	H32	1.079073
C22	H33	1.091059
C23	H34	1.078890

Solvation input


CPCM Dielectric	-0.02736994Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44128822	Eh
Nuclear Repulsion	2374.48172148	Eh
Electronic Energy	-4435.92300971	Eh
One Electron Energy	-7560.89736249	Eh
Two Electron Energy	3124.97435279	Eh
Potential Energy	-4117.29373801	Eh
Kinetic Energy	2055.85244979	Eh
Virial Ratio	2.00271850
Dispersion correction	-0.019079272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.68095	11.32330	-0.35765
y	-16.77098	17.75004	0.97905
z	6.76895	-6.54833	0.22062
μ [Debye]			2.70810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44128822	Eh
CPCM Dielectric	-0.02736994	Eh
Nuclear Repulsion	2374.48172148	Eh
Dispersion correction	-0.019079272	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License