Spirotetramat_CONF15_octanol

Title:	Spirotetramat_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346854
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H27NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Spirotetramat_CONF15_octanol
O	6.001170	-0.047853	-0.080297
O	0.055239	1.369370	-0.771539
O	-0.065919	-3.260239	0.225946
O	-1.357521	1.737678	0.882249
O	-1.443471	2.968138	-0.995454
N	1.600888	-1.686910	0.092045
C	1.754915	-0.283469	-0.224391
C	2.401642	0.493878	0.930376
C	2.561197	-0.076954	-1.514496
C	3.869350	0.120524	1.107804
C	4.030030	-0.437085	-1.327536
C	4.650920	0.348582	-0.182726
C	0.315313	0.098066	-0.392636
C	-0.522975	-0.923646	-0.205227
C	0.319196	-2.112401	0.072312
C	-1.986400	-0.931599	-0.311868
C	6.808178	0.808815	0.688423
C	-2.795220	-1.288901	0.777022
C	-2.567911	-0.505592	-1.503683
C	-0.996394	2.086800	-0.321903
C	-3.948467	-0.419979	-1.660591
C	-4.173128	-1.203683	0.613132
C	-2.223978	-1.724938	2.093802
C	-4.743657	-0.778983	-0.579163
C	-4.539239	0.053083	-2.955041
C	-2.502403	2.417234	1.446772
C	-2.658516	1.961161	2.871707
H	1.845487	0.306914	1.851312
H	2.323894	1.564559	0.721264
H	2.483795	0.971666	-1.813358
H	2.121475	-0.671939	-2.317726
H	4.281842	0.718515	1.923724
H	3.964947	-0.928235	1.409410
H	4.140330	-1.510110	-1.136378
H	4.567767	-0.228761	-2.255419
H	4.600072	1.422210	-0.430208
H	2.380124	-2.323495	0.164235
H	7.841162	0.476579	0.579291
H	6.747631	1.848961	0.345057
H	6.563099	0.791508	1.755834
H	-1.924933	-0.239778	-2.336241
H	-4.818556	-1.463093	1.444395
H	-1.298490	-1.202418	2.338063
H	-2.930316	-1.540318	2.902760
H	-2.004065	-2.793484	2.101068
H	-5.822731	-0.720781	-0.661290
H	-4.182260	1.051920	-3.212477
H	-4.267603	-0.604688	-3.782548
H	-5.627030	0.092460	-2.907821
H	-3.384275	2.174804	0.851423
H	-2.337926	3.494498	1.398958
H	-1.768916	2.177113	3.463683
H	-2.877645	0.896435	2.940524
H	-3.493284	2.501146	3.318591

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.405728
O1	C12	1.410967
O2	C13	1.351821
O2	C20	1.350115
O3	C15	1.220430
O4	C26	1.446111
O4	C20	1.304715
O5	C20	1.195954
N6	C7	1.446894
N6	H37	1.008792
N6	C15	1.350617
C7	C9	1.535288
C7	C13	1.498776
C7	C8	1.534930
C8	C10	1.524808
C8	H29	1.093677
C8	H28	1.091965
C9	C11	1.523850
C9	H31	1.092035
C9	H30	1.093121
C10	H32	1.092460
C10	C12	1.525887
C10	H33	1.095445
C11	H35	1.092487
C11	H34	1.095486
C11	C12	1.520976
C12	H36	1.102955
C13	C14	1.334820
C14	C15	1.483044
C14	C16	1.467327
C16	C19	1.392860
C16	C18	1.402689
C17	H40	1.095322
C17	H39	1.097028
C17	H38	1.090572
C18	C22	1.390235
C18	C23	1.500118
C19	H41	1.085003
C19	C21	1.392079
C21	C24	1.389495
C21	C25	1.499467
C22	H42	1.083914
C22	C24	1.388323
C23	H43	1.090513
C23	H45	1.090965
C23	H44	1.089684
C24	H46	1.083759
C25	H49	1.089527
C25	H47	1.091505
C25	H48	1.091429
C26	H51	1.090796
C26	C27	1.504265
C26	H50	1.091289
C27	H54	1.090012
C27	H53	1.089217
C27	H52	1.090165

Solvation input


CPCM Dielectric	-0.04195158Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1247.55917651	Eh
Nuclear Repulsion	2672.92268622	Eh
Electronic Energy	-3920.48186273	Eh
One Electron Energy	-7013.34121101	Eh
Two Electron Energy	3092.85934828	Eh
Potential Energy	-2489.64675348	Eh
Kinetic Energy	1242.08757697	Eh
Virial Ratio	2.00440516
Dispersion correction	-0.031957132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.93064	-6.35321	0.57743
y	5.95157	-3.95873	1.99284
z	8.70601	-7.33970	1.36632
μ [Debye]			6.31454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55917651	Eh
Final Single Point Energy	-1247.59113364
CPCM Dielectric	-0.04195158	Eh
Nuclear Repulsion	2672.92268622	Eh
Dispersion correction	-0.031957132	Eh

Report data

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