Spirotetramat_CONF17_octanol

Title:	Spirotetramat_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346853
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_CONF17_octanol
O	6.025180	0.041768	-0.290906
O	0.044159	1.133830	0.844160
O	-0.004667	-3.057234	-1.362976
O	-1.227273	2.784413	1.306660
O	-1.295173	1.942515	-0.781500
N	1.651339	-1.595202	-0.736578
C	1.790260	-0.314411	-0.079023
C	2.595025	-0.424299	1.223759
C	2.430107	0.731469	-1.003812
C	4.064031	-0.730197	0.954107
C	3.901011	0.425526	-1.262120
C	4.682124	0.323969	0.039552
C	0.347129	-0.006972	0.179583
C	-0.479897	-0.959565	-0.250137
C	0.373951	-2.012123	-0.860403
C	-1.943069	-1.032790	-0.191180
C	6.937993	0.223135	0.763083
C	-2.640044	-0.981548	1.023957
C	-2.640326	-1.141913	-1.393330
C	-0.893896	1.964002	0.344750
C	-4.028436	-1.173000	-1.438413
C	-4.031552	-1.015619	0.971544
C	-1.952241	-0.896011	2.355371
C	-4.715830	-1.103356	-0.230442
C	-4.748220	-1.264801	-2.751146
C	-2.322444	3.691280	1.060710
C	-3.655496	2.993294	1.185117
H	2.154957	-1.193778	1.861272
H	2.516444	0.523246	1.763696
H	2.341565	1.716070	-0.536166
H	1.878094	0.772970	-1.944837
H	4.588688	-0.773394	1.911240
H	4.172745	-1.718503	0.494043
H	4.001449	-0.510695	-1.821794
H	4.325393	1.213171	-1.889123
H	4.627444	1.298247	0.553691
H	2.437333	-2.152729	-1.034148
H	6.853306	1.219330	1.214490
H	6.828519	-0.518542	1.561848
H	7.943111	0.122201	0.352236
H	-2.081866	-1.180167	-2.322109
H	-4.593547	-0.979990	1.897713
H	-2.557069	-1.368916	3.129064
H	-0.979150	-1.386154	2.353732
H	-1.796673	0.138685	2.668233
H	-5.799378	-1.126790	-0.226300
H	-5.821052	-1.395803	-2.612590
H	-4.601426	-0.362377	-3.347958
H	-4.385433	-2.102891	-3.348253
H	-2.201956	4.168434	0.087239
H	-2.210026	4.456385	1.826101
H	-3.757594	2.502111	2.153214
H	-3.814469	2.255295	0.399067
H	-4.450320	3.735695	1.104674

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	1.411609
O1	C17	1.406063
O2	C13	1.354578
O2	C20	1.348534
O3	C15	1.219913
O4	C20	1.307473
O4	C26	1.443017
O5	C20	1.195794
N6	C7	1.446410
N6	C15	1.349398
N6	H37	1.008549
C7	C13	1.498006
C7	C8	1.535240
C7	C9	1.535742
C8	C10	1.524554
C8	H28	1.091870
C8	H29	1.093411
C9	C11	1.524429
C9	H31	1.091773
C9	H30	1.093605
C10	H33	1.095548
C10	H32	1.092353
C10	C12	1.526341
C11	H35	1.092528
C11	C12	1.521447
C11	H34	1.095369
C12	H36	1.102972
C13	C14	1.332691
C14	C15	1.486391
C14	C16	1.466189
C16	C18	1.401770
C16	C19	1.394001
C17	H40	1.090525
C17	H38	1.096971
C17	H39	1.095488
C18	C22	1.392912
C18	C23	1.501017
C19	C21	1.389190
C19	H41	1.084422
C21	C24	1.391602
C21	C25	1.499928
C22	H42	1.083927
C22	C24	1.385895
C23	H45	1.092099
C23	H43	1.089980
C23	H44	1.089564
C24	H46	1.083809
C25	H47	1.089646
C25	H49	1.091121
C25	H48	1.091834
C26	H50	1.090797
C26	C27	1.509864
C26	H51	1.088047
C27	H54	1.090585
C27	H52	1.090365
C27	H53	1.089858

Solvation input


CPCM Dielectric	-0.04364059Eh
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	-1247.56107159	Eh
Nuclear Repulsion	2650.19999292	Eh
Electronic Energy	-3897.76106450	Eh
One Electron Energy	-6968.74603459	Eh
Two Electron Energy	3070.98497009	Eh
Potential Energy	-2489.64871864	Eh
Kinetic Energy	1242.08764705	Eh
Virial Ratio	2.00440663
Dispersion correction	-0.031031955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.18129	-4.57771	0.60357
y	7.05848	-4.48698	2.57150
z	5.91266	-3.83427	2.07839
μ [Debye]			8.54309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.56107159	Eh
Final Single Point Energy	-1247.59210354
CPCM Dielectric	-0.04364059	Eh
Nuclear Repulsion	2650.19999292	Eh
Dispersion correction	-0.031031955	Eh

Report data

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