tetraconazole_CONF96_octanol

Title:	tetraconazole_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206038
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF96_octanol
Cl	-1.894686	-0.353904	-2.398071
Cl	-4.820866	3.121441	0.404313
F	4.079853	1.467935	-0.660576
F	3.978810	0.698451	1.351817
F	4.614900	-1.819316	0.441152
F	6.072381	-0.272570	-0.065921
O	2.586372	-0.124591	-0.189160
N	-0.976648	-2.141399	0.729845
N	-2.118933	-1.881054	1.368035
N	-2.364633	-3.646103	0.013072
C	0.217934	-0.153219	-0.118611
C	0.190691	-1.307649	0.892307
C	1.453400	0.715234	0.075273
C	-1.035378	0.680455	-0.026482
C	-2.040557	0.646878	-0.989510
C	-1.256284	1.493683	1.083206
C	3.811729	0.346174	0.053597
C	-3.205293	1.390831	-0.870261
C	-2.404075	2.250611	1.231850
C	-1.138792	-3.191329	-0.079003
C	-3.373491	2.190375	0.245034
C	4.828687	-0.729040	-0.328455
C	-2.920063	-2.808857	0.911001
H	0.287778	-0.585368	-1.118631
H	1.070409	-1.937406	0.769801
H	0.192650	-0.935674	1.916750
H	1.431782	1.550513	-0.627189
H	1.507724	1.116093	1.089619
H	-0.517383	1.537057	1.873431
H	-3.967752	1.340838	-1.635161
H	-2.538538	2.870193	2.107388
H	-0.347005	-3.583816	-0.698277
H	4.755325	-1.004580	-1.381037
H	-3.944716	-2.887758	1.240069

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	1.734038
Cl2	C21	1.728337
F3	C17	1.356570
F4	C17	1.355504
F5	C22	1.351555
F6	C22	1.350579
O7	C13	1.434872
O7	C17	1.334935
N8	C12	1.443680
N8	C20	1.335245
N8	N9	1.334122
N9	C23	1.308246
N10	C23	1.347501
N10	C20	1.310719
C11	C12	1.534733
C11	C13	1.522556
C11	C14	1.508075
C11	H24	1.091637
C12	H26	1.089887
C12	H25	1.088809
C13	H28	1.092033
C13	H27	1.091609
C14	C16	1.393394
C14	C15	1.392457
C15	C18	1.387190
C16	C19	1.382917
C16	H29	1.082733
C17	C22	1.528480
C18	C21	1.382550
C18	H30	1.081164
C19	C21	1.384630
C19	H31	1.080985
C20	H32	1.079107
C22	H33	1.090520
C23	H34	1.079085

Solvation input


CPCM Dielectric	-0.02918200Eh
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	-2061.44192463	Eh
Nuclear Repulsion	2306.25690771	Eh
Electronic Energy	-4367.69883234	Eh
One Electron Energy	-7424.04122872	Eh
Two Electron Energy	3056.34239638	Eh
Potential Energy	-4117.29602967	Eh
Kinetic Energy	2055.85410504	Eh
Virial Ratio	2.00271800
Dispersion correction	-0.018626950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.27087	11.28745	1.01658
y	-6.25454	6.93151	0.67697
z	4.96520	-5.24353	-0.27833
μ [Debye]			3.18403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44192463	Eh
Final Single Point Energy	-2061.46055158
CPCM Dielectric	-0.029182	Eh
Nuclear Repulsion	2306.25690771	Eh
Dispersion correction	-0.018626950	Eh

Report data

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