tetraconazole_CONF621_octanol

Title:	tetraconazole_CONF621_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433200
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_CONF621_octanol
Cl	-1.289915	0.072658	-2.381192
Cl	-2.918092	3.373338	1.488206
F	3.348275	0.632851	1.245453
F	4.375242	-0.683196	-0.121292
F	4.909065	1.931071	-0.549105
F	2.784444	2.367243	-0.810623
O	2.203610	-0.272806	-0.445191
N	-1.806057	-2.875407	0.221179
N	-2.716945	-2.492293	1.117234
N	-3.711400	-3.143819	-0.779118
C	0.212640	-1.513762	-0.152124
C	-0.391828	-2.767049	0.490744
C	1.678864	-1.416868	0.235425
C	-0.557909	-0.272676	0.222057
C	-1.269044	0.490678	-0.697604
C	-0.607891	0.137142	1.551960
C	3.372825	0.230616	-0.049460
C	-1.996838	1.611990	-0.323352
C	-1.320064	1.249172	1.959710
C	-2.411359	-3.255476	-0.906463
C	-2.013193	1.980129	1.008700
C	3.728127	1.411455	-0.952218
C	-3.842931	-2.672698	0.476216
H	0.176817	-1.654345	-1.233637
H	0.107279	-3.657567	0.108471
H	-0.271034	-2.764667	1.573166
H	1.796728	-1.323399	1.317597
H	2.208084	-2.317158	-0.085593
H	-0.079013	-0.431964	2.306506
H	-2.540012	2.184274	-1.062448
H	-1.335869	1.535335	3.002045
H	-1.874795	-3.608080	-1.773579
H	3.797576	1.117855	-2.000306
H	-4.797224	-2.460019	0.932502

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	1.734833
Cl2	C21	1.729104
F3	C17	1.356169
F4	C17	1.358327
F5	C22	1.351708
F6	C22	1.350599
O7	C17	1.333079
O7	C13	1.430900
N8	C12	1.443763
N8	C20	1.335073
N8	N9	1.333944
N9	C23	1.308165
N10	C20	1.311027
N10	C23	1.347263
C11	C12	1.532772
C11	H24	1.091200
C11	C13	1.519670
C11	C14	1.507996
C12	H25	1.090075
C12	H26	1.089144
C13	H27	1.092577
C13	H28	1.092542
C14	C15	1.390755
C14	C16	1.392512
C15	C18	1.388196
C16	C19	1.382050
C16	H29	1.083020
C17	C22	1.528264
C18	H30	1.081115
C18	C21	1.382084
C19	H31	1.081019
C19	C21	1.385332
C20	H32	1.078944
C22	H33	1.090648
C23	H34	1.078937

Solvation input


CPCM Dielectric	-0.03247985Eh
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	-2061.44147085	Eh
Nuclear Repulsion	2366.70901894	Eh
Electronic Energy	-4428.15048979	Eh
One Electron Energy	-7545.63061076	Eh
Two Electron Energy	3117.48012097	Eh
Potential Energy	-4117.30532647	Eh
Kinetic Energy	2055.86385562	Eh
Virial Ratio	2.00271303
Dispersion correction	-0.019136002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.24108	12.65798	1.41691
y	-21.25293	19.53081	-1.72211
z	4.28520	-4.44272	-0.15753
μ [Debye]			5.68257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44147085	Eh
Final Single Point Energy	-2061.46060685
CPCM Dielectric	-0.03247985	Eh
Nuclear Repulsion	2366.70901894	Eh
Dispersion correction	-0.019136002	Eh

Report data

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