tetraconazole_CONF214_octanol

Title:	tetraconazole_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433260
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_CONF214_octanol
Cl	-1.676965	0.683382	-3.058584
Cl	-3.273533	3.435727	1.235420
F	3.623831	-1.002987	1.012207
F	4.082831	-0.607016	-1.057766
F	5.152143	1.212751	0.617384
F	3.189168	1.654466	1.467350
O	2.049169	-0.102893	-0.294343
N	-1.517168	-2.634324	-0.057157
N	-0.864426	-3.205584	0.957745
N	-2.990675	-2.802678	1.526515
C	0.030683	-1.016535	-1.148801
C	-0.847894	-2.270951	-1.282150
C	1.316505	-1.331603	-0.400696
C	-0.764369	0.121520	-0.557633
C	-1.582862	0.930759	-1.343473
C	-0.767635	0.373522	0.812442
C	3.350445	-0.153983	-0.006740
C	-2.357041	1.950170	-0.810564
C	-1.529790	1.380727	1.377624
C	-2.780767	-2.392644	0.298770
C	-2.318314	2.166422	0.555002
C	3.828843	1.252501	0.347155
C	-1.786746	-3.288212	1.883551
H	0.319851	-0.757858	-2.170185
H	-1.617579	-2.098097	-2.032502
H	-0.255273	-3.120044	-1.623250
H	1.134409	-1.740696	0.593500
H	1.875212	-2.076737	-0.972107
H	-0.162130	-0.228875	1.476040
H	-2.977054	2.560654	-1.452190
H	-1.502823	1.546117	2.445551
H	-3.500531	-1.933223	-0.360927
H	3.640694	1.965200	-0.456123
H	-1.583615	-3.720158	2.851252

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	1.735412
Cl2	C21	1.728163
F3	C17	1.354179
F4	C17	1.358780
F5	C22	1.351195
F6	C22	1.351146
O7	C17	1.333658
O7	C13	1.434516
N8	N9	1.335079
N8	C12	1.442420
N8	C20	1.334832
N9	C23	1.309434
N10	C23	1.346352
N10	C20	1.311315
C11	H24	1.092592
C11	C13	1.520614
C11	C14	1.508892
C11	C12	1.537283
C12	H25	1.088725
C12	H26	1.090187
C13	H28	1.092652
C13	H27	1.090386
C14	C16	1.393062
C14	C15	1.393680
C15	C18	1.386558
C16	H29	1.081610
C16	C19	1.383753
C17	C22	1.527188
C18	C21	1.383125
C18	H30	1.081106
C19	C21	1.384122
C19	H31	1.080995
C20	H32	1.079040
C22	H33	1.090227
C23	H34	1.079020

Solvation input


CPCM Dielectric	-0.02678289Eh
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	-2061.44217249	Eh
Nuclear Repulsion	2354.63479014	Eh
Electronic Energy	-4416.07696262	Eh
One Electron Energy	-7521.00269927	Eh
Two Electron Energy	3104.92573665	Eh
Potential Energy	-4117.30173701	Eh
Kinetic Energy	2055.85956453	Eh
Virial Ratio	2.00271546
Dispersion correction	-0.019279562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.64789	12.34353	-0.30436
y	-15.86089	15.65536	-0.20553
z	-1.01169	-0.79078	-1.80247
μ [Debye]			4.67565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44217249	Eh
Final Single Point Energy	-2061.46145205
CPCM Dielectric	-0.02678289	Eh
Nuclear Repulsion	2354.63479014	Eh
Dispersion correction	-0.019279562	Eh

Report data

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