tetraconazole_CONF129_gas

Title:	tetraconazole_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206336
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_CONF129_gas
Cl	-1.640220	0.736653	-3.089247
Cl	-3.048496	3.442495	1.296386
F	2.701572	-0.338841	1.570753
F	3.969244	-1.352236	0.147700
F	4.927849	1.072149	0.886172
F	3.087697	2.042213	0.219705
O	2.104598	-0.369654	-0.580577
N	-1.577568	-2.727625	-0.137420
N	-0.866938	-3.390614	0.780435
N	-2.918371	-2.937491	1.559795
C	-0.035945	-1.122783	-1.247541
C	-0.987425	-2.321524	-1.385223
C	1.255874	-1.516765	-0.546443
C	-0.754145	0.041771	-0.612247
C	-1.519596	0.926769	-1.368793
C	-0.743508	0.244720	0.765053
C	3.121586	-0.303554	0.286418
C	-2.225061	1.974351	-0.798545
C	-1.442242	1.276948	1.364655
C	-2.796719	-2.456593	0.349481
C	-2.177530	2.142584	0.573618
C	3.899177	0.987861	0.021797
C	-1.711895	-3.496598	1.778723
H	0.237099	-0.848300	-2.270086
H	-1.796929	-2.058414	-2.065823
H	-0.466560	-3.178504	-1.815090
H	1.084519	-1.866800	0.471526
H	1.722649	-2.339983	-1.094842
H	-0.178918	-0.421066	1.403311
H	-2.800982	2.646862	-1.417860
H	-1.412428	1.405585	2.437037
H	-3.547948	-1.917027	-0.206833
H	4.283517	1.012767	-1.001258
H	-1.447698	-4.000883	2.694940

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	1.735124
Cl2	C21	1.723585
F3	C17	1.351730
F4	C17	1.355544
F5	C22	1.346260
F6	C22	1.345112
O7	C13	1.427362
O7	C17	1.338026
N8	C12	1.438819
N8	C20	1.340470
N8	N9	1.336790
N9	C23	1.312160
N10	C23	1.347633
N10	C20	1.308022
C11	C12	1.536636
C11	C13	1.521695
C11	C14	1.508508
C11	H24	1.093386
C12	H26	1.091101
C12	H25	1.089835
C13	H28	1.093759
C13	H27	1.090022
C14	C15	1.393377
C14	C16	1.392213
C15	C18	1.385746
C16	C19	1.383202
C16	H29	1.081391
C17	C22	1.530498
C18	C21	1.383254
C18	H30	1.080512
C19	C21	1.384093
C19	H31	1.080481
C20	H32	1.079334
C22	H33	1.093151
C23	H34	1.078683

Total SCF energy

	Value	Units
Total Energy	-2061.41696756	Eh
Nuclear Repulsion	2371.39592541	Eh
Electronic Energy	-4432.81289297	Eh
One Electron Energy	-7554.65433524	Eh
Two Electron Energy	3121.84144227	Eh
Potential Energy	-4117.27694642	Eh
Kinetic Energy	2055.85997886	Eh
Virial Ratio	2.00270300
Dispersion correction	-0.019548577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.29980	11.21945	-0.08035
y	-17.69862	17.32508	-0.37353
z	-2.88342	1.46672	-1.41670
μ [Debye]			3.72963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41696756	Eh
Final Single Point Energy	-2061.43651614
Nuclear Repulsion	2371.39592541	Eh
Dispersion correction	-0.019548577	Eh

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