tebuconazole_CONF79_gas

Title:	tebuconazole_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206530
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF79_gas
Cl	5.043788	2.944002	-1.057241
O	-2.509672	-0.669827	1.655424
N	-1.301360	-2.638852	-0.113064
N	-0.145651	-2.682244	-0.780766
N	-0.095581	-4.106768	0.948966
C	-2.340773	-0.399506	0.280101
C	-3.573266	0.470285	-0.137412
C	-1.012470	0.343683	-0.013875
C	-2.372359	-1.743368	-0.482907
C	-3.677733	1.701662	0.771663
C	-3.450668	0.941325	-1.590302
C	-4.886938	-0.311875	0.006407
C	0.134620	0.122829	0.979608
C	1.378817	0.817699	0.500323
C	-1.254595	-3.497158	0.916213
C	1.762060	2.049265	1.016495
C	2.152196	0.257700	-0.512832
C	0.545651	-3.574686	-0.109421
C	2.885966	2.710956	0.544683
C	3.278151	0.903088	-0.995050
C	3.639033	2.130673	-0.461067
H	-1.183771	1.420287	-0.048169
H	-0.665010	0.073125	-1.013076
H	-3.305306	-2.264502	-0.273385
H	-2.304824	-1.596072	-1.559014
H	-3.865875	1.425428	1.806978
H	-4.506888	2.329080	0.440339
H	-2.784028	2.325421	0.750210
H	-3.397448	0.114489	-2.300115
H	-2.580519	1.576545	-1.755019
H	-4.329684	1.528433	-1.860238
H	-4.984224	-0.771400	0.989753
H	-5.731183	0.367483	-0.120649
H	-5.003218	-1.090010	-0.749733
H	0.360469	-0.937539	1.117760
H	-0.139874	0.525236	1.958265
H	-1.684201	-0.992273	2.026105
H	-2.082673	-3.653182	1.590866
H	1.176476	2.505778	1.805494
H	1.862456	-0.697608	-0.934547
H	1.546087	-3.855356	-0.399340
H	3.173368	3.667820	0.957835
H	3.872411	0.456205	-1.779969

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	1.729238
O2	C6	1.411777
O2	H37	0.960613
N3	C9	1.444200
N3	C15	1.341002
N3	N4	1.335430
N4	C18	1.313414
N5	C18	1.347024
N5	C15	1.309966
C6	C7	1.565213
C6	C8	1.550207
C6	C9	1.545686
C7	C12	1.535641
C7	C10	1.534151
C7	C11	1.532253
C8	C13	1.533493
C8	H23	1.091940
C8	H22	1.090686
C9	H24	1.088977
C9	H25	1.088239
C10	H27	1.091296
C10	H28	1.090066
C10	H26	1.087925
C11	H29	1.091020
C11	H31	1.090977
C11	H30	1.089860
C12	H34	1.091221
C12	H33	1.091064
C12	H32	1.089769
C13	C14	1.503524
C13	H36	1.093182
C13	H35	1.092920
C14	C17	1.392191
C14	C16	1.389267
C15	H38	1.079450
C16	C19	1.386941
C16	H39	1.083435
C17	C20	1.384498
C17	H40	1.083700
C18	H41	1.078750
C19	C21	1.383969
C19	H42	1.081149
C20	C21	1.386484
C20	H43	1.081179

Total SCF energy

	Value	Units
Total Energy	-1322.71120735	Eh
Nuclear Repulsion	1841.50891187	Eh
Electronic Energy	-3164.22011921	Eh
One Electron Energy	-5464.22815427	Eh
Two Electron Energy	2300.00803505	Eh
Potential Energy	-2640.89888830	Eh
Kinetic Energy	1318.18768096	Eh
Virial Ratio	2.00343163
Dispersion correction	-0.024100057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.02648	39.67867	-1.34781
y	-1.65640	1.91814	0.26174
z	2.11739	-2.18713	-0.06974
μ [Debye]			3.49435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71120735	Eh
Final Single Point Energy	-1322.7353074
Nuclear Repulsion	1841.50891187	Eh
Dispersion correction	-0.024100057	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License