tetraconazole_CONF161_octanol

Title:	tetraconazole_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433276
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_CONF161_octanol
Cl	-0.980893	0.859306	-2.778561
Cl	-3.526240	3.315226	1.227499
F	4.151519	-1.202117	0.570826
F	3.323468	-0.314870	-1.211877
F	3.183530	2.127490	0.047874
F	5.176727	1.232015	0.008660
O	2.110674	-0.304929	0.667378
N	-1.583980	-2.653825	-0.092947
N	-1.203754	-3.236577	1.045794
N	-3.421447	-2.934947	1.025357
C	0.215690	-1.026601	-0.664766
C	-0.628919	-2.238075	-1.089746
C	1.297199	-1.436392	0.327266
C	-0.673799	0.093825	-0.185432
C	-1.285155	0.977134	-1.074043
C	-0.988891	0.250086	1.162601
C	3.331588	-0.208115	0.140462
C	-2.158383	1.970452	-0.657802
C	-1.857956	1.229035	1.612292
C	-2.905356	-2.473148	-0.089303
C	-2.437120	2.085319	0.692202
C	3.942315	1.129837	0.551822
C	-2.338360	-3.386540	1.683501
H	0.726191	-0.711044	-1.576999
H	-1.190829	-1.994235	-1.989985
H	0.015188	-3.082843	-1.336239
H	0.892140	-1.812954	1.264192
H	1.888517	-2.246739	-0.104208
H	-0.553318	-0.408969	1.901209
H	-2.612338	2.638274	-1.376721
H	-2.075658	1.315184	2.667718
H	-3.438837	-2.020285	-0.910633
H	4.011098	1.234124	1.635152
H	-2.383624	-3.844932	2.659370

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	1.735465
Cl2	C21	1.727830
F3	C17	1.358507
F4	C17	1.356570
F5	C22	1.350937
F6	C22	1.352493
O7	C17	1.333283
O7	C13	1.434443
N8	C20	1.333676
N8	N9	1.334505
N8	C12	1.441734
N9	C23	1.310149
N10	C23	1.345425
N10	C20	1.312279
C11	C14	1.508743
C11	H24	1.091951
C11	C12	1.536763
C11	C13	1.523718
C12	H26	1.090535
C12	H25	1.088867
C13	H28	1.092011
C13	H27	1.087981
C14	C16	1.393160
C14	C15	1.394138
C15	C18	1.386530
C16	C19	1.384138
C16	H29	1.081489
C17	C22	1.527194
C18	C21	1.383257
C18	H30	1.081160
C19	C21	1.383914
C19	H31	1.081083
C20	H32	1.079013
C22	H33	1.090509
C23	H34	1.079116

Solvation input


CPCM Dielectric	-0.02658951Eh
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	-2061.44173789	Eh
Nuclear Repulsion	2363.55200476	Eh
Electronic Energy	-4424.99374265	Eh
One Electron Energy	-7539.00200786	Eh
Two Electron Energy	3114.00826521	Eh
Potential Energy	-4117.29870694	Eh
Kinetic Energy	2055.85696906	Eh
Virial Ratio	2.00271652
Dispersion correction	-0.019413238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.10992	13.20745	0.09753
y	-17.69685	17.06364	-0.63321
z	5.25846	-5.39497	-0.13651
μ [Debye]			1.66503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44173789	Eh
Final Single Point Energy	-2061.46115112
CPCM Dielectric	-0.02658951	Eh
Nuclear Repulsion	2363.55200476	Eh
Dispersion correction	-0.019413238	Eh

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