tetraconazole_CONF14_octanol

Title:	tetraconazole_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206201
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_CONF14_octanol
Cl	-0.942575	0.499119	-2.962896
Cl	-3.221340	3.445263	0.869103
F	3.635376	-0.745568	-1.014976
F	2.245467	0.903049	-1.127848
F	4.707193	0.291565	1.290688
F	3.273759	1.939449	1.213972
O	2.158445	-0.465626	0.642037
N	-1.562256	-2.770229	0.120760
N	-1.134029	-3.299284	1.268959
N	-3.332409	-2.895130	1.369061
C	0.229880	-1.243467	-0.716281
C	-0.660735	-2.472551	-0.964356
C	1.344448	-1.584174	0.269330
C	-0.603535	-0.051803	-0.320489
C	-1.187420	0.785227	-1.269586
C	-0.876429	0.232487	1.015552
C	2.946119	0.135515	-0.248387
C	-1.990119	1.860824	-0.921956
C	-1.677235	1.295010	1.397317
C	-2.873034	-2.528433	0.197245
C	-2.225118	2.106186	0.419013
C	3.950720	1.043959	0.461200
C	-2.227622	-3.355817	1.986313
H	0.691559	-1.052573	-1.686586
H	-1.269803	-2.300931	-1.850001
H	-0.047936	-3.352047	-1.163619
H	0.955520	-1.951470	1.215843
H	1.960676	-2.383301	-0.148177
H	-0.459261	-0.387049	1.798184
H	-2.421586	2.492990	-1.685591
H	-1.865029	1.484071	2.445158
H	-3.441308	-2.102066	-0.614930
H	4.595136	1.571949	-0.243636
H	-2.229725	-3.749867	2.990581

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	1.734677
Cl2	C21	1.728631
F3	C17	1.356113
F4	C17	1.361423
F5	C22	1.351443
F6	C22	1.351608
O7	C13	1.432708
O7	C17	1.332162
N8	C12	1.441814
N8	C20	1.335086
N8	N9	1.334780
N9	C23	1.309098
N10	C23	1.346769
N10	C20	1.310971
C11	C12	1.537980
C11	C13	1.526359
C11	C14	1.507082
C11	H24	1.091366
C12	H26	1.090294
C12	H25	1.088478
C13	H28	1.092087
C13	H27	1.087225
C14	C15	1.393674
C14	C16	1.392946
C15	C18	1.386391
C16	C19	1.384193
C16	H29	1.081835
C17	C22	1.529054
C18	C21	1.383338
C18	H30	1.081173
C19	C21	1.383930
C19	H31	1.081194
C20	H32	1.079052
C22	H33	1.091256
C23	H34	1.078811

Solvation input


CPCM Dielectric	-0.02675249Eh
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	-2061.44015468	Eh
Nuclear Repulsion	2398.40098171	Eh
Electronic Energy	-4459.84113639	Eh
One Electron Energy	-7608.99626357	Eh
Two Electron Energy	3149.15512718	Eh
Potential Energy	-4117.29219562	Eh
Kinetic Energy	2055.85204094	Eh
Virial Ratio	2.00271815
Dispersion correction	-0.020131406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.48399	11.10283	0.61884
y	-18.51542	17.90545	-0.60997
z	3.50974	-4.87680	-1.36706
μ [Debye]			4.11732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44015468	Eh
Final Single Point Energy	-2061.46028609
CPCM Dielectric	-0.02675249	Eh
Nuclear Repulsion	2398.40098171	Eh
Dispersion correction	-0.020131406	Eh

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