tetraconazole_CONF474_octanol

Title:	tetraconazole_CONF474_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206096
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_CONF474_octanol
Cl	-0.747359	1.065560	-2.744481
Cl	-3.699521	3.384372	1.059100
F	4.054671	-1.114588	0.919167
F	3.427093	-0.511698	-1.053319
F	3.347781	2.106534	-0.272325
F	5.268964	1.129007	0.088267
O	2.065001	-0.132940	0.678808
N	-1.544377	-2.659350	-0.043696
N	-1.126632	-3.255908	1.074376
N	-3.358175	-3.080755	1.069141
C	0.179291	-0.938082	-0.590153
C	-0.614964	-2.174901	-1.033247
C	1.232751	-1.283215	0.454058
C	-0.753063	0.172904	-0.173531
C	-1.242684	1.109674	-1.082540
C	-1.230066	0.264285	1.132599
C	3.329122	-0.174590	0.257937
C	-2.140574	2.102155	-0.719155
C	-2.132567	1.236914	1.526959
C	-2.874381	-2.553601	-0.030217
C	-2.577735	2.155276	0.592202
C	3.979512	1.188045	0.491180
C	-2.247932	-3.492314	1.709033
H	0.722904	-0.632625	-1.486566
H	-1.190047	-1.933645	-1.926185
H	0.066294	-2.983621	-1.299575
H	0.812439	-1.553525	1.419722
H	1.811910	-2.143863	0.114578
H	-0.895915	-0.441184	1.881892
H	-2.491589	2.817855	-1.449459
H	-2.479388	1.271624	2.550323
H	-3.436057	-2.102906	-0.833729
H	3.938465	1.491087	1.538295
H	-2.265236	-3.984756	2.669016

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	1.734745
Cl2	C21	1.728316
F3	C17	1.359133
F4	C17	1.357436
F5	C22	1.351165
F6	C22	1.352224
O7	C13	1.437458
O7	C17	1.332993
N8	C12	1.441427
N8	N9	1.334345
N8	C20	1.334270
N9	C23	1.309958
N10	C23	1.345913
N10	C20	1.311692
C11	C12	1.535218
C11	C13	1.522915
C11	C14	1.509022
C11	H24	1.091959
C12	H26	1.090445
C12	H25	1.089157
C13	H28	1.091507
C13	H27	1.087307
C14	C15	1.394118
C14	C16	1.393506
C15	C18	1.386821
C16	C19	1.384209
C16	H29	1.082027
C17	C22	1.527804
C18	C21	1.383325
C18	H30	1.081102
C19	C21	1.383956
C19	H31	1.081094
C20	H32	1.078998
C22	H33	1.090857
C23	H34	1.079058

Solvation input


CPCM Dielectric	-0.02680109Eh
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	-2061.44215911	Eh
Nuclear Repulsion	2351.28190197	Eh
Electronic Energy	-4412.72406108	Eh
One Electron Energy	-7514.39890307	Eh
Two Electron Energy	3101.67484199	Eh
Potential Energy	-4117.29444814	Eh
Kinetic Energy	2055.85228903	Eh
Virial Ratio	2.00271900
Dispersion correction	-0.019124319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.08701	13.94146	-0.14555
y	-17.30665	16.89008	-0.41657
z	5.47387	-5.58911	-0.11523
μ [Debye]			1.15921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44215911	Eh
Final Single Point Energy	-2061.46128343
CPCM Dielectric	-0.02680109	Eh
Nuclear Repulsion	2351.28190197	Eh
Dispersion correction	-0.019124319	Eh

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