tetraconazole_CONF45_octanol

Title:	tetraconazole_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433219
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_CONF45_octanol
Cl	-2.348090	-0.657950	-2.431923
Cl	-3.140771	3.801336	0.390409
F	4.319709	-0.284453	-1.089501
F	3.173401	1.543012	-0.992438
F	4.473525	-0.350012	1.657058
F	3.295748	1.487737	1.761346
O	2.345287	-0.302109	-0.049911
N	-1.155243	-2.580172	0.799559
N	-1.658096	-3.560450	0.048313
N	-3.191784	-2.825875	1.502991
C	0.173861	-1.136919	-0.665813
C	0.170612	-2.064343	0.554153
C	1.585206	-0.836192	-1.142661
C	-0.662601	0.097465	-0.422868
C	-1.808111	0.391720	-1.161318
C	-0.328110	0.994712	0.592946
C	3.445825	0.401028	-0.310221
C	-2.575915	1.523431	-0.923073
C	-1.072608	2.130700	0.855201
C	-2.080942	-2.145236	1.656707
C	-2.194908	2.387383	0.086286
C	4.152464	0.780206	0.990335
C	-2.877354	-3.677085	0.507713
H	-0.260835	-1.707426	-1.488801
H	0.836279	-2.911410	0.388208
H	0.503534	-1.559468	1.459620
H	2.052191	-1.761830	-1.485227
H	1.548356	-0.139685	-1.982368
H	0.540243	0.809977	1.208852
H	-3.458412	1.720296	-1.515602
H	-0.777901	2.802110	1.649681
H	-1.900181	-1.350979	2.364554
H	5.053437	1.369126	0.811407
H	-3.567155	-4.407081	0.112213

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	1.734307
Cl2	C21	1.728123
F3	C17	1.356774
F4	C17	1.357852
F5	C22	1.350923
F6	C22	1.352413
O7	C13	1.434249
O7	C17	1.331671
N8	C20	1.334463
N8	N9	1.333483
N8	C12	1.443674
N9	C23	1.308145
N10	C20	1.311819
N10	C23	1.346849
C11	H24	1.091672
C11	C13	1.519775
C11	C12	1.532463
C11	C14	1.510760
C12	H25	1.090033
C12	H26	1.088856
C13	H27	1.091894
C13	H28	1.091599
C14	C15	1.394305
C14	C16	1.395999
C15	C18	1.388184
C16	C19	1.383302
C16	H29	1.080511
C17	C22	1.527927
C18	C21	1.382167
C18	H30	1.081040
C19	H31	1.081130
C19	C21	1.384440
C20	H32	1.079151
C22	H33	1.091144
C23	H34	1.079416

Solvation input


CPCM Dielectric	-0.02699830Eh
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	-2061.44263030	Eh
Nuclear Repulsion	2355.56540818	Eh
Electronic Energy	-4417.00803848	Eh
One Electron Energy	-7522.83760438	Eh
Two Electron Energy	3105.82956590	Eh
Potential Energy	-4117.29595553	Eh
Kinetic Energy	2055.85332523	Eh
Virial Ratio	2.00271873
Dispersion correction	-0.019394836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.24249	8.18897	1.94649
y	-13.24682	13.78312	0.53629
z	3.00534	-3.10675	-0.10141
μ [Debye]			5.13840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4426303	Eh
Final Single Point Energy	-2061.46202514
CPCM Dielectric	-0.0269983	Eh
Nuclear Repulsion	2355.56540818	Eh
Dispersion correction	-0.019394836	Eh

Report data

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