tebuconazole_CONF51_water

Title:	tebuconazole_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466797
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF51_water
Cl	-4.765591	2.382710	-2.028779
O	0.284997	-0.621628	-0.146840
N	1.818153	-2.461039	1.221643
N	0.771045	-3.109861	0.704771
N	2.338732	-4.580832	1.048591
C	1.455168	-0.068087	0.426210
C	2.563724	0.111993	-0.663411
C	1.160425	1.267774	1.146528
C	1.829710	-1.041380	1.558028
C	3.066672	-1.226892	-1.215160
C	1.996442	0.907475	-1.848091
C	3.767580	0.873743	-0.102291
C	-0.219011	1.378539	1.802837
C	-1.355983	1.623139	0.845838
C	2.746566	-3.379246	1.427898
C	-2.449021	0.763175	0.786076
C	-1.349104	2.729842	-0.001505
C	1.110976	-4.379696	0.597663
C	-3.502483	0.988444	-0.088125
C	-2.390120	2.972146	-0.884864
C	-3.460139	2.092574	-0.923285
H	1.286220	2.104576	0.458434
H	1.921224	1.416849	1.916588
H	2.830849	-0.842714	1.932059
H	1.141283	-0.915973	2.394287
H	3.682103	-1.040863	-2.097422
H	2.258911	-1.889841	-1.529950
H	3.702680	-1.760470	-0.508211
H	1.258585	0.338995	-2.417644
H	2.804080	1.147894	-2.540919
H	1.537912	1.853228	-1.554066
H	3.525665	1.902603	0.164011
H	4.197748	0.391114	0.777334
H	4.554116	0.914572	-0.857880
H	-0.172466	2.217592	2.501825
H	-0.440506	0.500147	2.413230
H	-0.104783	-0.005652	-0.777806
H	3.704952	-3.137841	1.859257
H	-2.484201	-0.104922	1.433035
H	-0.519754	3.426661	0.023340
H	0.445725	-5.122358	0.188064
H	-4.340334	0.304867	-0.117479
H	-2.363354	3.838481	-1.532038
H	-0.046674	-2.598921	0.379641

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.735079
O2	H37	0.964092
O2	C6	1.415660
N3	C9	1.459013
N3	C15	1.321967
N3	N4	1.335875
N4	C18	1.318903
N4	H44	1.017563
N5	C15	1.324391
N5	C18	1.323320
C6	C7	1.564800
C6	C9	1.539023
C6	C8	1.546045
C7	C12	1.531139
C7	C11	1.535600
C7	C10	1.532970
C8	C13	1.531618
C8	H22	1.090658
C8	H23	1.092717
C9	H24	1.087036
C9	H25	1.090407
C10	H26	1.091672
C10	H28	1.090408
C10	H27	1.091362
C11	H29	1.091784
C11	H31	1.091398
C11	H30	1.090913
C12	H32	1.089951
C12	H33	1.091657
C12	H34	1.091431
C13	H35	1.093051
C13	C14	1.506115
C13	H36	1.092343
C14	C17	1.393854
C14	C16	1.392064
C15	H38	1.078356
C16	C19	1.387356
C16	H39	1.083229
C17	H40	1.083511
C17	C20	1.386632
C18	H41	1.077904
C19	C21	1.385059
C19	H42	1.081727
C20	H43	1.081706
C20	C21	1.385664

Solvation input


CPCM Dielectric	-0.11549857Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1323.17431153	Eh
Nuclear Repulsion	1886.25270267	Eh
Electronic Energy	-3209.42701421	Eh
One Electron Energy	-5531.54894746	Eh
Two Electron Energy	2322.12193325	Eh
Potential Energy	-2641.66737448	Eh
Kinetic Energy	1318.49306295	Eh
Virial Ratio	2.00355045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.51590	-30.16628	3.34962
y	-0.68526	-2.42757	-3.11283
z	4.80596	-2.59651	2.20945
μ [Debye]			12.90856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17431153	Eh
Dispersion correction	-0.02564176	Eh
Final Single Point Energy	-1323.1999533	Eh
CPCM Dielectric	-0.11549857	Eh
Nuclear Repulsion	1886.25270267	Eh

Report data

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