Spirotetramat_CONF1_octanol

Title:	Spirotetramat_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346860
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_CONF1_octanol
O	6.001273	0.003204	0.234163
O	0.063839	1.426508	-0.584628
O	-0.056479	-3.241057	0.223791
O	-1.248173	1.656395	1.175670
O	-1.104936	3.273648	-0.381852
N	1.608357	-1.660514	0.186230
C	1.765130	-0.249461	-0.091174
C	2.405813	0.501030	1.084189
C	2.580214	-0.014836	-1.371353
C	3.872817	0.127613	1.260131
C	4.046666	-0.389396	-1.183527
C	4.662997	0.375275	-0.015463
C	0.326405	0.137171	-0.261972
C	-0.512308	-0.890358	-0.128879
C	0.329342	-2.088323	0.121266
C	-1.971871	-0.923256	-0.270961
C	6.926853	0.473338	-0.713974
C	-2.796350	-1.366616	0.772511
C	-2.534928	-0.478779	-1.465021
C	-0.825989	2.199555	0.065820
C	-3.910442	-0.480228	-1.675669
C	-4.169216	-1.381116	0.550157
C	-2.250300	-1.773874	2.109130
C	-4.720194	-0.951711	-0.648914
C	-4.483290	-0.000863	-2.976626
C	-2.240588	2.376968	1.940775
C	-3.618124	2.278349	1.332002
H	1.846135	0.293056	1.998467
H	2.327610	1.576028	0.898185
H	2.510022	1.040975	-1.646250
H	2.142523	-0.588227	-2.191175
H	4.295252	0.716247	2.077919
H	3.965638	-0.924788	1.549649
H	4.150777	-1.465562	-1.006622
H	4.578198	-0.175299	-2.113598
H	4.617965	1.452523	-0.247926
H	2.387234	-2.299917	0.239260
H	6.847704	1.557169	-0.864363
H	7.926699	0.257442	-0.336215
H	6.827754	-0.010243	-1.691627
H	-1.879457	-0.134662	-2.257941
H	-4.826807	-1.717088	1.343739
H	-2.999901	-1.636510	2.889962
H	-1.959821	-2.826448	2.126057
H	-1.370758	-1.191327	2.392067
H	-5.796215	-0.971114	-0.777339
H	-4.280379	-0.706625	-3.784912
H	-5.564000	0.125143	-2.916134
H	-4.052121	0.956300	-3.273767
H	-1.922348	3.413391	2.061327
H	-2.212231	1.899850	2.918150
H	-3.945256	1.242672	1.248502
H	-3.677463	2.744870	0.349317
H	-4.321689	2.796615	1.984897

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	C12	1.411288
O1	C17	1.405947
O2	C13	1.354783
O2	C20	1.346283
O3	C15	1.219904
O4	C26	1.445510
O4	C20	1.305768
O5	C20	1.196619
N6	C7	1.446583
N6	H37	1.009107
N6	C15	1.350230
C7	C9	1.535666
C7	C8	1.534663
C7	C13	1.499529
C8	C10	1.523974
C8	H29	1.093770
C8	H28	1.091969
C9	C11	1.525141
C9	H31	1.091998
C9	H30	1.093267
C10	H32	1.092574
C10	C12	1.520809
C10	H33	1.095438
C11	H34	1.095567
C11	H35	1.092427
C11	C12	1.526093
C12	H36	1.102964
C13	C14	1.333030
C14	C15	1.485284
C14	C16	1.466831
C16	C19	1.392972
C16	C18	1.401844
C17	H38	1.097074
C17	H39	1.090415
C17	H40	1.095206
C18	C22	1.390832
C18	C23	1.500193
C19	H41	1.084795
C19	C21	1.391551
C21	C24	1.390043
C21	C25	1.500145
C22	H42	1.084009
C22	C24	1.387709
C23	H45	1.092249
C23	H44	1.092052
C23	H43	1.091086
C24	H46	1.083831
C25	H48	1.089711
C25	H49	1.091036
C25	H47	1.092062
C26	H50	1.090863
C26	H51	1.087983
C26	C27	1.509283
C27	H54	1.090814
C27	H52	1.089318
C27	H53	1.089419

Solvation input


CPCM Dielectric	-0.04186530Eh
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	-1247.55846461	Eh
Nuclear Repulsion	2671.62609858	Eh
Electronic Energy	-3919.18456318	Eh
One Electron Energy	-7010.82038482	Eh
Two Electron Energy	3091.63582164	Eh
Potential Energy	-2489.64235777	Eh
Kinetic Energy	1242.08389316	Eh
Virial Ratio	2.00440757
Dispersion correction	-0.032192654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.25012	-4.70337	0.54675
y	5.00067	-3.44473	1.55594
z	1.23141	-0.82082	0.41059
μ [Debye]			4.31992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55846461	Eh
Final Single Point Energy	-1247.59065726
CPCM Dielectric	-0.0418653	Eh
Nuclear Repulsion	2671.62609858	Eh
Dispersion correction	-0.032192654	Eh

Report data

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