tetraconazole_CONF304_octanol

Title:	tetraconazole_CONF304_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433241
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_CONF304_octanol
Cl	-1.254358	0.095682	-2.956438
Cl	-2.330262	3.718058	0.822389
F	3.857976	0.185419	-1.198409
F	2.076559	1.295943	-0.702136
F	2.581471	0.864906	2.002642
F	4.144264	1.910637	0.890927
O	2.228433	-0.845406	-0.076262
N	-1.431269	-2.921851	0.731318
N	-2.387315	-3.169016	-0.163021
N	-3.242664	-3.127327	1.904939
C	0.032276	-1.608509	-0.743273
C	-0.064392	-2.699943	0.321753
C	1.480127	-1.397867	-1.168608
C	-0.603668	-0.301368	-0.344672
C	-1.189151	0.547016	-1.282093
C	-0.565312	0.154204	0.970231
C	2.882681	0.303416	-0.257437
C	-1.724790	1.778956	-0.941609
C	-1.091909	1.377692	1.346428
C	-1.952206	-2.897241	1.958814
C	-1.669336	2.182128	0.380526
C	3.538961	0.714216	1.060471
C	-3.455174	-3.285678	0.585166
H	-0.473088	-1.996847	-1.630190
H	0.337344	-3.627571	-0.088773
H	0.511847	-2.473567	1.217600
H	1.941967	-2.350161	-1.435133
H	1.516199	-0.760280	-2.052982
H	-0.110350	-0.452645	1.740558
H	-2.173727	2.409866	-1.696025
H	-1.044270	1.694529	2.378895
H	-1.362832	-2.714948	2.843971
H	4.271204	-0.020001	1.398874
H	-4.426238	-3.490459	0.161388

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	1.735334
Cl2	C21	1.729493
F3	C17	1.360350
F4	C17	1.353772
F5	C22	1.351733
F6	C22	1.351503
O7	C13	1.434711
O7	C17	1.334413
N8	C20	1.333689
N8	N9	1.332275
N8	C12	1.444070
N9	C23	1.309090
N10	C20	1.311916
N10	C23	1.346119
C11	H24	1.092163
C11	C13	1.523664
C11	C12	1.528023
C11	C14	1.507291
C12	H25	1.091062
C12	H26	1.088962
C13	H28	1.090842
C13	H27	1.091419
C14	C15	1.393307
C14	C16	1.392116
C15	C18	1.385826
C16	C19	1.384107
C16	H29	1.081046
C17	C22	1.528510
C18	C21	1.383352
C18	H30	1.081081
C19	H31	1.081038
C19	C21	1.383295
C20	H32	1.078933
C22	H33	1.090766
C23	H34	1.079115

Solvation input


CPCM Dielectric	-0.03012693Eh
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	-2061.44196229	Eh
Nuclear Repulsion	2411.84688777	Eh
Electronic Energy	-4473.28885006	Eh
One Electron Energy	-7635.86418141	Eh
Two Electron Energy	3162.57533135	Eh
Potential Energy	-4117.30128156	Eh
Kinetic Energy	2055.85931927	Eh
Virial Ratio	2.00271548
Dispersion correction	-0.020117515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83723	9.72394	1.88671
y	-22.03385	20.53283	-1.50102
z	4.59670	-4.31149	0.28522
μ [Debye]			6.17091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44196229	Eh
Final Single Point Energy	-2061.46207981
CPCM Dielectric	-0.03012693	Eh
Nuclear Repulsion	2411.84688777	Eh
Dispersion correction	-0.020117515	Eh

Report data

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