tebuconazole_CONF30_gas

Title:	tebuconazole_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433678
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF30_gas
Cl	5.069466	2.520909	-1.664941
O	-2.582781	-0.141474	1.763849
N	-1.301231	-2.479337	0.669223
N	-0.244070	-2.803686	-0.082067
N	0.072551	-3.463959	2.036652
C	-2.404812	-0.258316	0.366005
C	-3.607400	0.416185	-0.386270
C	-1.056751	0.345161	-0.099442
C	-2.431215	-1.774171	0.118702
C	-3.387158	0.428363	-1.902798
C	-4.924232	-0.313105	-0.090504
C	-3.776006	1.865305	0.090873
C	0.073691	0.394105	0.936263
C	1.332183	0.926599	0.308022
C	-1.094637	-2.878715	1.931078
C	1.745646	2.237146	0.513558
C	2.100179	0.119138	-0.527485
C	0.553146	-3.391308	0.779629
C	2.891183	2.737465	-0.087831
C	3.246802	0.600490	-1.136044
C	3.636736	1.911997	-0.911214
H	-1.205438	1.368543	-0.452245
H	-0.706353	-0.206440	-0.974652
H	-3.330647	-2.201200	0.561693
H	-2.448204	-1.995136	-0.946314
H	-2.522130	1.021851	-2.198054
H	-4.257521	0.861247	-2.398900
H	-3.255993	-0.572765	-2.315944
H	-5.764496	0.268695	-0.473240
H	-5.080092	-0.448735	0.980171
H	-4.980391	-1.290704	-0.571406
H	-4.555917	2.355207	-0.493545
H	-4.091645	1.921808	1.134015
H	-2.873817	2.467517	-0.029982
H	0.270538	-0.585342	1.370336
H	-0.201149	1.042318	1.772153
H	-2.407696	0.763050	2.034366
H	-1.809434	-2.720864	2.722736
H	1.168920	2.886256	1.162150
H	1.793403	-0.905042	-0.705449
H	1.512483	-3.788814	0.487112
H	3.201781	3.758455	0.086317
H	3.836155	-0.039203	-1.778473

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	C21	1.729622
O2	H37	0.960207
O2	C6	1.413964
N3	C9	1.441248
N3	C15	1.339575
N3	N4	1.336873
N4	C18	1.312773
N5	C15	1.309956
N5	C18	1.347723
C6	C9	1.536122
C6	C7	1.570696
C6	C8	1.548578
C7	C12	1.534940
C7	C10	1.532486
C7	C11	1.534076
C8	H22	1.092652
C8	C13	1.533942
C8	H23	1.092261
C9	H25	1.087830
C9	H24	1.089758
C10	H27	1.091347
C10	H26	1.089806
C10	H28	1.090940
C11	H31	1.090926
C11	H30	1.090428
C11	H29	1.091339
C12	H34	1.091426
C12	H33	1.091314
C12	H32	1.090784
C13	C14	1.504008
C13	H36	1.092899
C13	H35	1.089259
C14	C16	1.389507
C14	C17	1.392797
C15	H38	1.078227
C16	H39	1.083803
C16	C19	1.387171
C17	H40	1.083848
C17	C20	1.384481
C18	H41	1.078844
C19	H42	1.081304
C19	C21	1.383910
C20	C21	1.386596
C20	H43	1.081323

Total SCF energy

	Value	Units
Total Energy	-1322.71220489	Eh
Nuclear Repulsion	1845.11624245	Eh
Electronic Energy	-3167.82844733	Eh
One Electron Energy	-5471.67047617	Eh
Two Electron Energy	2303.84202884	Eh
Potential Energy	-2640.89590442	Eh
Kinetic Energy	1318.18369953	Eh
Virial Ratio	2.00343541
Dispersion correction	-0.024193179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.87900	40.06826	-1.81074
y	-0.28419	1.06423	0.78004
z	1.07684	-1.22961	-0.15277
μ [Debye]			5.02645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71220489	Eh
Final Single Point Energy	-1322.73639807
Nuclear Repulsion	1845.11624245	Eh
Dispersion correction	-0.024193179	Eh

Report data

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