tetraconazole_CONF414_gas

Title:	tetraconazole_CONF414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433313
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_CONF414_gas
Cl	-2.237245	0.505195	-2.776595
Cl	-2.380143	5.124337	-0.100673
F	2.802778	-2.100365	-0.036669
F	3.125054	-0.247318	-1.096930
F	4.618040	-0.491130	1.181220
F	2.794438	-0.728232	2.364372
O	1.286437	-0.471040	0.147050
N	-0.909408	-2.855632	1.018633
N	-1.679126	-3.678885	0.302608
N	0.050347	-4.796233	1.190008
C	-1.032441	-0.758577	-0.255187
C	-1.204066	-1.449622	1.101552
C	0.364572	-0.968324	-0.824831
C	-1.384056	0.708727	-0.202776
C	-1.932114	1.365213	-1.305351
C	-1.142781	1.486777	0.926516
C	2.587014	-0.769724	0.029621
C	-2.242074	2.715662	-1.286627
C	-1.443303	2.836881	0.976243
C	0.123978	-3.537112	1.536087
C	-1.995896	3.445007	-0.137114
C	3.312317	-0.181363	1.241624
C	-1.067878	-4.831543	0.436813
H	-1.717082	-1.258129	-0.945106
H	-0.542007	-1.036967	1.860634
H	-2.229158	-1.322183	1.450689
H	0.536224	-2.028998	-1.020285
H	0.474351	-0.426542	-1.766846
H	-0.705289	1.036525	1.806483
H	-2.669268	3.189061	-2.159019
H	-1.245908	3.409026	1.871558
H	0.889728	-3.076845	2.142052
H	3.196090	0.904616	1.286306
H	-1.444138	-5.731693	-0.023257

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	1.731270
Cl2	C21	1.723114
F3	C17	1.349650
F4	C17	1.353334
F5	C22	1.343323
F6	C22	1.351972
O7	C17	1.339590
O7	C13	1.428873
N8	C20	1.341663
N8	N9	1.335254
N8	C12	1.438945
N9	C23	1.311585
N10	C20	1.307891
N10	C23	1.348694
C11	C14	1.509755
C11	H24	1.092828
C11	C12	1.532233
C11	C13	1.523198
C12	H26	1.090390
C12	H25	1.088491
C13	H27	1.092106
C13	H28	1.092232
C14	C15	1.395354
C14	C16	1.392435
C15	C18	1.385691
C16	C19	1.384040
C16	H29	1.080957
C17	C22	1.530093
C18	C21	1.383448
C18	H30	1.080587
C19	H31	1.080696
C19	C21	1.383741
C20	H32	1.079543
C22	H33	1.093094
C23	H34	1.078659

Total SCF energy

	Value	Units
Total Energy	-2061.41731780	Eh
Nuclear Repulsion	2341.30377571	Eh
Electronic Energy	-4402.72109351	Eh
One Electron Energy	-7493.89966015	Eh
Two Electron Energy	3091.17856665	Eh
Potential Energy	-4117.26966398	Eh
Kinetic Energy	2055.85234618	Eh
Virial Ratio	2.00270689
Dispersion correction	-0.018798713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.11197	10.63905	-0.47292
y	-9.84388	11.16374	1.31986
z	5.73226	-5.45686	0.27539
μ [Debye]			3.63177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4173178	Eh
Final Single Point Energy	-2061.43611651
Nuclear Repulsion	2341.30377571	Eh
Dispersion correction	-0.018798713	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License