tetraconazole_CONF91_octanol

Title:	tetraconazole_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206043
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_CONF91_octanol
Cl	-0.973864	0.892528	-2.855106
Cl	-3.331851	3.503578	1.166083
F	4.072126	-1.288774	0.263071
F	3.163297	-0.337568	-1.447894
F	4.037889	1.119493	1.622055
F	3.160090	2.075214	-0.136021
O	2.058453	-0.356119	0.497580
N	-1.604897	-2.730254	0.003975
N	-1.081588	-3.470470	0.984525
N	-3.235088	-3.031275	1.403991
C	0.104699	-1.074113	-0.747489
C	-0.800773	-2.264248	-1.098890
C	1.216901	-1.483466	0.209394
C	-0.718729	0.094031	-0.265385
C	-1.266688	1.022600	-1.149318
C	-1.029086	0.258529	1.082589
C	3.246730	-0.267743	-0.092416
C	-2.065748	2.073629	-0.726996
C	-1.828224	1.293043	1.538244
C	-2.887422	-2.471809	0.269810
C	-2.338148	2.197803	0.623596
C	3.932268	1.046589	0.276755
C	-2.094429	-3.628170	1.799000
H	0.580740	-0.806982	-1.692546
H	-1.479747	-1.976850	-1.900431
H	-0.204207	-3.098512	-1.467918
H	0.844424	-1.828683	1.171167
H	1.780910	-2.312428	-0.222981
H	-0.640839	-0.435115	1.816897
H	-2.466747	2.779207	-1.441286
H	-2.045236	1.386369	2.593202
H	-3.517827	-1.889662	-0.384247
H	4.923446	1.129014	-0.172399
H	-2.007194	-4.197792	2.711360

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	1.735620
Cl2	C21	1.728232
F3	C17	1.360204
F4	C17	1.359837
F5	C22	1.351408
F6	C22	1.350819
O7	C13	1.436027
O7	C17	1.329627
N8	C12	1.442251
N8	N9	1.335384
N8	C20	1.335040
N9	C23	1.309231
N10	C23	1.346632
N10	C20	1.311579
C11	C12	1.536159
C11	C13	1.523216
C11	C14	1.508316
C11	H24	1.091378
C12	H26	1.089986
C12	H25	1.089069
C13	H28	1.091894
C13	H27	1.087622
C14	C15	1.394216
C14	C16	1.392988
C15	C18	1.386187
C16	C19	1.384363
C16	H29	1.082167
C17	C22	1.527651
C18	C21	1.383373
C18	H30	1.081134
C19	C21	1.383905
C19	H31	1.081083
C20	H32	1.078933
C22	H33	1.091314
C23	H34	1.079111

Solvation input


CPCM Dielectric	-0.02675646Eh
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	-2061.44182821	Eh
Nuclear Repulsion	2369.20123496	Eh
Electronic Energy	-4430.64306317	Eh
One Electron Energy	-7550.49225646	Eh
Two Electron Energy	3119.84919329	Eh
Potential Energy	-4117.29276704	Eh
Kinetic Energy	2055.85093882	Eh
Virial Ratio	2.00271950
Dispersion correction	-0.019387203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.44813	11.96658	0.51845
y	-17.97434	17.44835	-0.52599
z	2.86124	-4.07973	-1.21849
μ [Debye]			3.62166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44182821	Eh
Final Single Point Energy	-2061.46121542
CPCM Dielectric	-0.02675646	Eh
Nuclear Repulsion	2369.20123496	Eh
Dispersion correction	-0.019387203	Eh

Report data

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