tetraconazole_CONF135_gas

Title:	tetraconazole_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206334
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_CONF135_gas
Cl	-1.009361	1.093796	-2.813218
Cl	-4.932857	2.824071	0.369685
F	3.194357	-0.498393	-1.360501
F	3.457010	1.263960	-0.139045
F	5.095270	-0.134744	1.561422
F	5.732599	-0.224101	-0.525543
O	2.499788	-0.548573	0.761669
N	-0.887301	-2.173312	0.295700
N	-0.526261	-2.470516	1.547751
N	-2.697993	-2.927338	1.233858
C	0.314570	-0.080616	-0.299207
C	0.028746	-1.555672	-0.627687
C	1.239108	0.104018	0.906265
C	-0.980515	0.674129	-0.125486
C	-1.656331	1.230286	-1.211589
C	-1.596896	0.793252	1.118643
C	3.427364	-0.081134	-0.085183
C	-2.865298	1.893121	-1.072698
C	-2.804300	1.447233	1.288193
C	-2.189377	-2.443009	0.129849
C	-3.431156	2.000575	0.185473
C	4.790509	-0.628836	0.346619
C	-1.642505	-2.921200	2.071072
H	0.822380	0.329436	-1.173999
H	-0.418251	-1.619033	-1.619736
H	0.951565	-2.133632	-0.648527
H	1.376283	1.169060	1.104863
H	0.825633	-0.357609	1.798847
H	-1.135447	0.353210	1.992291
H	-3.357442	2.317278	-1.936248
H	-3.254289	1.517071	2.268093
H	-2.711995	-2.276011	-0.799730
H	4.780963	-1.720982	0.391579
H	-1.693085	-3.265584	3.092189

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	1.732748
Cl2	C21	1.722552
F3	C17	1.361923
F4	C17	1.346498
F5	C22	1.346385
F6	C22	1.346109
O7	C13	1.426919
O7	C17	1.340170
N8	C12	1.439884
N8	C20	1.340017
N8	N9	1.336530
N9	C23	1.312624
N10	C23	1.347227
N10	C20	1.308473
C11	C12	1.537981
C11	C13	1.530367
C11	C14	1.508994
C11	H24	1.091455
C12	H25	1.089946
C12	H26	1.089067
C13	H27	1.092050
C13	H28	1.086630
C14	C15	1.394868
C14	C16	1.393547
C15	C18	1.385728
C16	C19	1.383569
C16	H29	1.081588
C17	C22	1.531207
C18	C21	1.383740
C18	H30	1.080663
C19	C21	1.383881
C19	H31	1.080542
C20	H32	1.079414
C22	H33	1.093113
C23	H34	1.078814

Total SCF energy

	Value	Units
Total Energy	-2061.41480514	Eh
Nuclear Repulsion	2340.25751584	Eh
Electronic Energy	-4401.67232098	Eh
One Electron Energy	-7492.08414056	Eh
Two Electron Energy	3090.41181959	Eh
Potential Energy	-4117.26498134	Eh
Kinetic Energy	2055.85017620	Eh
Virial Ratio	2.00270673
Dispersion correction	-0.019615069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.90524	11.69155	-0.21369
y	-11.35314	11.26834	-0.08480
z	7.97473	-8.19724	-0.22251
μ [Debye]			0.81325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41480514	Eh
Final Single Point Energy	-2061.43442021
Nuclear Repulsion	2340.25751584	Eh
Dispersion correction	-0.019615069	Eh

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