tetraconazole_CONF496_octanol

Title:	tetraconazole_CONF496_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433209
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF496_octanol
Cl	-0.461945	0.470193	-2.638694
Cl	-1.534927	4.825455	0.254449
F	1.772565	0.855617	1.313735
F	3.114412	-0.832345	1.350666
F	4.183051	1.360055	0.189100
F	2.548743	1.449011	-1.257296
O	1.466037	-0.804416	-0.152868
N	-1.888185	-3.341683	0.571401
N	-1.956676	-3.946475	-0.614735
N	-1.567409	-5.441785	1.004874
C	-0.900023	-1.166046	-0.031356
C	-2.027804	-1.908271	0.690325
C	0.457158	-1.518734	0.571674
C	-1.107721	0.327159	0.005007
C	-0.896829	1.143954	-1.103955
C	-1.449008	0.962851	1.196518
C	2.355247	-0.072017	0.516550
C	-1.026379	2.523619	-1.040575
C	-1.589993	2.335377	1.293067
C	-1.654039	-4.242514	1.528113
C	-1.373687	3.106438	0.164136
C	3.279855	0.614879	-0.487612
C	-1.759957	-5.203243	-0.306282
H	-0.908271	-1.507443	-1.067962
H	-2.050620	-1.683785	1.756007
H	-2.990417	-1.614495	0.272459
H	0.474770	-1.284452	1.638867
H	0.672945	-2.582107	0.459230
H	-1.601880	0.377764	2.094344
H	-0.855718	3.130074	-1.919191
H	-1.856964	2.790893	2.236418
H	-1.560122	-3.981621	2.570926
H	3.801901	-0.104130	-1.120072
H	-1.756841	-5.978957	-1.056332

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	1.731618
Cl2	C21	1.728923
F3	C17	1.354816
F4	C17	1.360213
F5	C22	1.352401
F6	C22	1.350079
O7	C17	1.332375
O7	C13	1.432846
N8	C12	1.445097
N8	N9	1.333185
N8	C20	1.334773
N9	C23	1.308934
N10	C20	1.311310
N10	C23	1.346517
C11	H24	1.091408
C11	C13	1.526425
C11	C14	1.508019
C11	C12	1.530886
C12	H25	1.089308
C12	H26	1.089743
C13	H28	1.090857
C13	H27	1.092748
C14	C16	1.392939
C14	C15	1.393351
C15	C18	1.387183
C16	H29	1.082492
C16	C19	1.383122
C17	C22	1.528093
C18	H30	1.081147
C18	C21	1.382617
C19	H31	1.081055
C19	C21	1.384127
C20	H32	1.079048
C22	H33	1.090647
C23	H34	1.079035

Solvation input


CPCM Dielectric	-0.03054256Eh
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	-2061.44029729	Eh
Nuclear Repulsion	2384.75727069	Eh
Electronic Energy	-4446.19756797	Eh
One Electron Energy	-7581.52592649	Eh
Two Electron Energy	3135.32835852	Eh
Potential Energy	-4117.30141367	Eh
Kinetic Energy	2055.86111638	Eh
Virial Ratio	2.00271379
Dispersion correction	-0.019174009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.15324	15.47752	-0.67572
y	-21.49028	21.24247	-0.24780
z	7.24009	-6.14696	1.09313
μ [Debye]			3.32669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44029729	Eh
Final Single Point Energy	-2061.4594713
CPCM Dielectric	-0.03054256	Eh
Nuclear Repulsion	2384.75727069	Eh
Dispersion correction	-0.019174009	Eh

Report data

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