tebuconazole_CONF129_octanol

Title:	tebuconazole_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433656
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_CONF129_octanol
Cl	5.258262	2.702737	-1.038148
O	-2.500363	-0.449234	1.710041
N	-1.312880	-2.579377	0.012642
N	-1.056823	-2.955252	1.269365
N	0.536830	-3.708662	-0.103259
C	-2.423678	-0.365788	0.302257
C	-3.686638	0.439593	-0.151580
C	-1.120847	0.341321	-0.163501
C	-2.482140	-1.786146	-0.297557
C	-3.753091	1.774733	0.600695
C	-3.653584	0.729503	-1.655224
C	-4.978397	-0.326398	0.160167
C	0.052852	0.267117	0.805374
C	1.331864	0.887018	0.299534
C	-0.353610	-3.032672	-0.793839
C	1.427550	1.589692	-0.897113
C	2.488307	0.762305	1.071769
C	0.060924	-3.631424	1.151756
C	2.628519	2.150594	-1.314869
C	3.693770	1.313544	0.674260
C	3.754152	2.008393	-0.525049
H	-1.326120	1.397947	-0.341279
H	-0.825393	-0.059929	-1.137781
H	-3.348067	-2.329475	0.078287
H	-2.556995	-1.748452	-1.382353
H	-4.606918	2.353408	0.243149
H	-2.869294	2.395812	0.449812
H	-3.882862	1.637763	1.673006
H	-3.657931	-0.177774	-2.262121
H	-2.789652	1.323605	-1.955207
H	-4.541243	1.298318	-1.938518
H	-5.039496	-0.619242	1.208589
H	-5.841786	0.308171	-0.051010
H	-5.099427	-1.223282	-0.449962
H	0.279963	-0.761853	1.091192
H	-0.221229	0.769248	1.736819
H	-1.956548	-1.186182	2.021082
H	-0.347538	-2.856669	-1.858116
H	0.562628	1.715206	-1.534409
H	2.448792	0.219771	2.009312
H	0.548135	-4.080423	2.003125
H	2.675079	2.691275	-2.250602
H	4.574475	1.200342	1.292074

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	1.734281
O2	C6	1.412338
O2	H37	0.967251
N3	C9	1.446585
N3	C15	1.332699
N3	N4	1.336488
N4	C18	1.311640
N5	C15	1.314057
N5	C18	1.344438
C6	C8	1.553803
C6	C9	1.542923
C6	C7	1.565144
C7	C11	1.531694
C7	C10	1.533927
C7	C12	1.533809
C8	H23	1.094311
C8	C13	1.523744
C8	H22	1.090963
C9	H25	1.088029
C9	H24	1.089172
C10	H27	1.090689
C10	H26	1.091661
C10	H28	1.088785
C11	H29	1.091556
C11	H30	1.090562
C11	H31	1.091671
C12	H32	1.090266
C12	H34	1.091470
C12	H33	1.092115
C13	H35	1.091811
C13	C14	1.508649
C13	H36	1.093090
C14	C17	1.396159
C14	C16	1.390996
C15	H38	1.078749
C16	C19	1.389769
C16	H39	1.081661
C17	C20	1.383842
C17	H40	1.083924
C18	H41	1.078797
C19	C21	1.382420
C19	H42	1.081712
C20	C21	1.387373
C20	H43	1.081735

Solvation input


CPCM Dielectric	-0.02555526Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.73863593	Eh
Nuclear Repulsion	1837.11059772	Eh
Electronic Energy	-3159.84923366	Eh
One Electron Energy	-5455.64065670	Eh
Two Electron Energy	2295.79142304	Eh
Potential Energy	-2640.90649402	Eh
Kinetic Energy	1318.16785808	Eh
Virial Ratio	2.00346752
Dispersion correction	-0.023474801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.48589	40.77302	-1.71287
y	-1.49114	1.39056	-0.10058
z	0.34899	-1.32537	-0.97637
μ [Debye]			5.01794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73863593	Eh
Final Single Point Energy	-1322.76211074
CPCM Dielectric	-0.02555526	Eh
Nuclear Repulsion	1837.11059772	Eh
Dispersion correction	-0.023474801	Eh

Report data

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