tebuconazole_CONF15_gas

Title:	tebuconazole_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206572
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_CONF15_gas
Cl	4.605805	0.842125	-1.605911
O	-2.923655	-1.289620	1.272023
N	-0.308554	-1.704858	-0.022600
N	-0.497219	-2.576850	0.975090
N	1.608785	-2.698934	0.237267
C	-2.278335	-0.262969	0.554569
C	-3.440660	0.546997	-0.130153
C	-1.454587	0.537360	1.594584
C	-1.382077	-0.879581	-0.538668
C	-4.144236	1.437478	0.899230
C	-2.967773	1.427755	-1.294307
C	-4.495500	-0.414072	-0.701479
C	-0.638404	1.779573	1.211955
C	0.656406	1.531303	0.485019
C	0.954002	-1.795676	-0.451564
C	1.709479	0.883726	1.127790
C	0.863933	1.965382	-0.819992
C	0.680149	-3.143302	1.101488
C	2.923201	0.669063	0.498219
C	2.071577	1.755972	-1.471493
C	3.098286	1.108055	-0.805274
H	-0.777761	-0.167969	2.086782
H	-2.157140	0.831230	2.375425
H	-1.993210	-1.489407	-1.207325
H	-0.904498	-0.106456	-1.136779
H	-4.456279	0.869407	1.775738
H	-5.041715	1.873845	0.456987
H	-3.520917	2.267706	1.235592
H	-3.804732	2.027399	-1.655698
H	-2.615582	0.843661	-2.146004
H	-2.179014	2.125310	-1.019167
H	-5.253068	0.162807	-1.235966
H	-4.078346	-1.125154	-1.416497
H	-4.997608	-0.984683	0.075402
H	-0.395510	2.286218	2.150417
H	-1.243718	2.495603	0.656723
H	-2.255132	-1.936964	1.543003
H	1.348474	-1.189077	-1.252676
H	1.584074	0.535549	2.146271
H	0.074139	2.489364	-1.344829
H	0.868333	-3.906413	1.840224
H	3.722786	0.154335	1.011888
H	2.214524	2.104632	-2.485172

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	1.727528
O2	C6	1.408968
O2	H37	0.969230
N3	C9	1.449089
N3	N4	1.338413
N3	C15	1.336527
N4	C18	1.312646
N5	C18	1.344138
N5	C15	1.311146
C6	C7	1.573496
C6	C8	1.549425
C6	C9	1.542289
C7	C12	1.537125
C7	C11	1.534474
C7	C10	1.532190
C8	C13	1.534814
C8	H22	1.094459
C8	H23	1.090712
C9	H24	1.092004
C9	H25	1.087907
C10	H27	1.091542
C10	H28	1.091304
C10	H26	1.090111
C11	H29	1.091181
C11	H30	1.091143
C11	H31	1.088313
C12	H32	1.091959
C12	H33	1.091286
C12	H34	1.086855
C13	C14	1.505525
C13	H35	1.093800
C13	H36	1.089673
C14	C16	1.393368
C14	C17	1.390879
C15	H38	1.079514
C16	C19	1.384038
C16	H39	1.083631
C17	C20	1.388060
C17	H40	1.083414
C18	H41	1.078648
C19	C21	1.386529
C19	H42	1.080804
C20	C21	1.384838
C20	H43	1.081454

Total SCF energy

	Value	Units
Total Energy	-1322.70985171	Eh
Nuclear Repulsion	1933.26183403	Eh
Electronic Energy	-3255.97168575	Eh
One Electron Energy	-5647.84068366	Eh
Two Electron Energy	2391.86899791	Eh
Potential Energy	-2640.89914995	Eh
Kinetic Energy	1318.18929824	Eh
Virial Ratio	2.00342937
Dispersion correction	-0.027658509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.70181	39.10587	-0.59594
y	7.87205	-6.94903	0.92302
z	4.62857	-4.81892	-0.19035
μ [Debye]			2.83424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.70985171	Eh
Final Single Point Energy	-1322.73751022
Nuclear Repulsion	1933.26183403	Eh
Dispersion correction	-0.027658509	Eh

Report data

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