tetraconazole_CONF1074_gas

Title:	tetraconazole_CONF1074_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206350
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_CONF1074_gas
Cl	-2.587982	0.626646	-2.554898
Cl	-2.218618	5.134382	0.281157
F	2.874099	-2.138207	-0.479409
F	3.090498	-0.162851	-1.321457
F	3.056187	-1.108593	2.057500
F	3.302005	0.895010	1.222022
O	1.348708	-0.581799	0.009949
N	-0.816956	-2.901696	0.866411
N	-1.597011	-3.704305	0.138395
N	0.175809	-4.832678	0.919787
C	-0.995480	-0.747644	-0.306882
C	-1.126947	-1.504643	1.019766
C	0.365717	-0.960779	-0.955055
C	-1.310667	0.720823	-0.153592
C	-2.029823	1.422204	-1.121527
C	-0.859667	1.455524	0.940994
C	2.636892	-0.826491	-0.232630
C	-2.315230	2.773061	-0.999154
C	-1.128850	2.804318	1.090416
C	0.242111	-3.588895	1.319434
C	-1.864199	3.456019	0.115794
C	3.478261	-0.415754	0.976991
C	-0.965272	-4.852015	0.201223
H	-1.721182	-1.194553	-0.989702
H	-0.457105	-1.116515	1.784496
H	-2.145777	-1.406691	1.394931
H	0.486811	-2.007962	-1.241215
H	0.451938	-0.346809	-1.854506
H	-0.269673	0.972285	1.706996
H	-2.879906	3.282730	-1.766566
H	-0.764039	3.342344	1.953642
H	1.021036	-3.143431	1.919269
H	4.539674	-0.617759	0.812356
H	-1.343310	-5.736718	-0.286525

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	1.731764
Cl2	C21	1.723328
F3	C17	1.355642
F4	C17	1.353411
F5	C22	1.351174
F6	C22	1.345068
O7	C13	1.428681
O7	C17	1.333468
N8	C12	1.439225
N8	C20	1.341304
N8	N9	1.335168
N9	C23	1.311594
N10	C23	1.348619
N10	C20	1.308094
C11	C12	1.533077
C11	C13	1.522633
C11	C14	1.509714
C11	H24	1.092069
C12	H26	1.090118
C12	H25	1.088184
C13	H28	1.092431
C13	H27	1.092311
C14	C15	1.394998
C14	C16	1.393307
C15	C18	1.386091
C16	C19	1.383485
C16	H29	1.080913
C17	C22	1.529637
C18	C21	1.383101
C18	H30	1.080529
C19	C21	1.383958
C19	H31	1.080610
C20	H32	1.079335
C22	H33	1.092936
C23	H34	1.078661

Total SCF energy

	Value	Units
Total Energy	-2061.41776203	Eh
Nuclear Repulsion	2354.13566934	Eh
Electronic Energy	-4415.55343137	Eh
One Electron Energy	-7519.86984182	Eh
Two Electron Energy	3104.31641046	Eh
Potential Energy	-4117.27657540	Eh
Kinetic Energy	2055.85881337	Eh
Virial Ratio	2.00270395
Dispersion correction	-0.019006028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.63954	7.86837	0.22883
y	-12.69606	13.40226	0.70620
z	4.90466	-4.66810	0.23656
μ [Debye]			1.98039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41776203	Eh
Final Single Point Energy	-2061.43676806
Nuclear Repulsion	2354.13566934	Eh
Dispersion correction	-0.019006028	Eh

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