tebuconazole_CONF123_octanol

Title:	tebuconazole_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433657
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_CONF123_octanol
Cl	4.902845	4.529826	0.076770
O	-1.012800	-1.399974	1.539840
N	-2.016850	-3.048448	-0.609321
N	-2.978228	-3.298183	-1.501573
N	-2.961004	-4.877170	0.082373
C	-1.319670	-0.786763	0.301873
C	-2.758337	-0.148210	0.335413
C	-0.256297	0.291544	-0.004807
C	-1.143679	-1.901902	-0.739651
C	-2.749084	1.138273	1.177091
C	-3.242593	0.213701	-1.071573
C	-3.796736	-1.081005	0.975221
C	1.187770	-0.205284	-0.149945
C	2.146536	0.951096	-0.102581
C	-2.015730	-3.999191	0.327276
C	2.634647	1.419421	1.115037
C	2.529769	1.617494	-1.262954
C	-3.519088	-4.400899	-1.046562
C	3.480790	2.515658	1.181243
C	3.374799	2.717131	-1.218753
C	3.843835	3.157936	0.007938
H	-0.271253	1.015588	0.812869
H	-0.528741	0.851147	-0.903213
H	-1.277996	-1.513549	-1.746654
H	-0.122460	-2.277545	-0.678789
H	-2.355990	0.988802	2.186827
H	-3.771462	1.500509	1.297732
H	-2.182444	1.947546	0.716482
H	-2.548072	0.866591	-1.603458
H	-4.192929	0.748277	-1.008624
H	-3.416251	-0.667451	-1.690121
H	-4.020138	-1.958702	0.372864
H	-3.504522	-1.416736	1.969959
H	-4.739953	-0.540936	1.085348
H	1.323395	-0.741581	-1.091090
H	1.422589	-0.906029	0.654323
H	-1.080409	-0.745464	2.243413
H	-1.321832	-4.017214	1.151404
H	2.354460	0.919127	2.034702
H	2.167182	1.275876	-2.225323
H	-4.343428	-4.880771	-1.551169
H	3.852246	2.860241	2.137057
H	3.662130	3.220115	-2.132361

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	1.734452
O2	H37	0.963312
O2	C6	1.415189
N3	C15	1.334589
N3	N4	1.335189
N3	C9	1.447060
N4	C18	1.309789
N5	C15	1.313152
N5	C18	1.346397
C6	C7	1.574369
C6	C8	1.545173
C6	C9	1.535995
C7	C11	1.531370
C7	C10	1.537383
C7	C12	1.535491
C8	H23	1.092939
C8	C13	1.534025
C8	H22	1.092272
C9	H24	1.087619
C9	H25	1.089817
C10	H28	1.090030
C10	H26	1.093815
C10	H27	1.091341
C11	H29	1.091571
C11	H30	1.092187
C11	H31	1.090499
C12	H33	1.089774
C12	H32	1.087701
C12	H34	1.092456
C13	C14	1.502894
C13	H35	1.091679
C13	H36	1.092259
C14	C17	1.391912
C14	C16	1.392901
C15	H38	1.077500
C16	C19	1.386390
C16	H39	1.083782
C17	C20	1.387527
C17	H40	1.083663
C18	H41	1.079093
C19	H42	1.081803
C19	C21	1.385990
C20	H43	1.081772
C20	C21	1.385307

Solvation input


CPCM Dielectric	-0.02674841Eh
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	-1322.73805339	Eh
Nuclear Repulsion	1799.69490685	Eh
Electronic Energy	-3122.43296025	Eh
One Electron Energy	-5380.55182570	Eh
Two Electron Energy	2258.11886545	Eh
Potential Energy	-2640.90360325	Eh
Kinetic Energy	1318.16554985	Eh
Virial Ratio	2.00346884
Dispersion correction	-0.023327038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.11084	30.39944	0.28860
y	-9.13681	10.28866	1.15185
z	1.88532	-1.62204	0.26327
μ [Debye]			3.09157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73805339	Eh
Final Single Point Energy	-1322.76138043
CPCM Dielectric	-0.02674841	Eh
Nuclear Repulsion	1799.69490685	Eh
Dispersion correction	-0.023327038	Eh

Report data

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