tetraconazole_CONF87_octanol

Title:	tetraconazole_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433189
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_CONF87_octanol
Cl	-1.397415	1.030069	-3.064330
Cl	-5.027008	2.985095	0.334705
F	3.902354	1.106518	0.437238
F	3.395594	-0.178862	2.095767
F	4.697993	-1.099258	-1.028028
F	4.208833	-2.378358	0.675301
O	2.342449	-0.461107	0.146999
N	-0.654972	-2.173847	0.213670
N	-1.969224	-2.214814	0.438912
N	-0.868299	-3.334556	2.034425
C	0.154951	0.035309	-0.612220
C	-0.099282	-1.451440	-0.905144
C	1.154705	0.251960	0.514711
C	-1.132443	0.783252	-0.367692
C	-1.905588	1.267137	-1.422951
C	-1.629320	0.996633	0.915781
C	3.493083	-0.151054	0.743559
C	-3.099605	1.941607	-1.224787
C	-2.816361	1.669232	1.149809
C	-0.010256	-2.845074	1.172749
C	-3.543230	2.139110	0.070866
C	4.585577	-1.130209	0.317633
C	-2.050537	-2.922172	1.536352
H	0.619341	0.433808	-1.517700
H	-0.785738	-1.556586	-1.743137
H	0.828351	-1.941613	-1.195399
H	1.349465	1.320588	0.626362
H	0.797644	-0.129048	1.473319
H	-1.086797	0.633314	1.777727
H	-3.669740	2.305720	-2.067963
H	-3.164284	1.816725	2.162608
H	1.063729	-2.953632	1.194453
H	5.549263	-0.893999	0.771721
H	-2.999861	-3.151698	1.995034

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	1.734522
Cl2	C21	1.728265
F3	C17	1.357506
F4	C17	1.356003
F5	C22	1.350703
F6	C22	1.351939
O7	C13	1.433322
O7	C17	1.332657
N8	C12	1.443055
N8	N9	1.334043
N8	C20	1.336427
N9	C23	1.308183
N10	C23	1.347525
N10	C20	1.310846
C11	C12	1.536510
C11	C13	1.521979
C11	H24	1.092865
C11	C14	1.508839
C12	H26	1.088586
C12	H25	1.088352
C13	H27	1.091954
C13	H28	1.091599
C14	C16	1.392739
C14	C15	1.394801
C15	C18	1.385588
C16	C19	1.384278
C16	H29	1.081334
C17	C22	1.527645
C18	C21	1.383664
C18	H30	1.081008
C19	C21	1.383200
C19	H31	1.081003
C20	H32	1.079676
C22	H33	1.091184
C23	H34	1.079022

Solvation input


CPCM Dielectric	-0.02531302Eh
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	-2061.44104099	Eh
Nuclear Repulsion	2327.48274818	Eh
Electronic Energy	-4388.92378917	Eh
One Electron Energy	-7466.54834106	Eh
Two Electron Energy	3077.62455189	Eh
Potential Energy	-4117.29486750	Eh
Kinetic Energy	2055.85382651	Eh
Virial Ratio	2.00271771
Dispersion correction	-0.018981550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.61467	8.83663	1.22196
y	-6.73794	7.54374	0.80580
z	4.80744	-4.92863	-0.12120
μ [Debye]			3.73323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44104099	Eh
Final Single Point Energy	-2061.46002254
CPCM Dielectric	-0.02531302	Eh
Nuclear Repulsion	2327.48274818	Eh
Dispersion correction	-0.018981550	Eh

Report data

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