Spirotetramat_CONF2_gas

Title:	Spirotetramat_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346880
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_CONF2_gas
O	6.039041	-0.056102	0.420259
O	-0.000678	1.336975	0.414195
O	0.060457	-3.361500	-0.156254
O	-1.417370	2.924414	0.165887
O	-1.087695	1.513483	-1.557717
N	1.690156	-1.748466	0.002266
C	1.800977	-0.323674	0.213644
C	2.490826	0.008683	1.545108
C	2.539860	0.368996	-0.940094
C	3.972553	-0.349230	1.518141
C	4.019297	-0.001507	-0.962892
C	4.692515	0.336322	0.366352
C	0.345790	0.040416	0.224979
C	-0.462949	-1.005369	0.070548
C	0.405219	-2.209504	-0.049330
C	-1.930117	-1.005394	0.073868
C	6.907429	0.701686	-0.372469
C	-2.659159	-1.394720	-1.055062
C	-2.592175	-0.554032	1.211904
C	-0.885211	1.892253	-0.445972
C	-3.978632	-0.488904	1.278271
C	-4.044873	-1.324222	-0.984601
C	-1.976238	-1.846372	-2.309545
C	-4.696533	-0.883322	0.156827
C	-4.671466	-0.032887	2.529013
C	-2.470473	3.611717	-0.525179
C	-3.790337	2.886377	-0.384225
H	1.984752	-0.519386	2.355745
H	2.378804	1.078304	1.744275
H	2.440868	1.452671	-0.824794
H	2.062184	0.105441	-1.885205
H	4.437576	-0.062299	2.463327
H	4.105851	-1.433047	1.432268
H	4.144470	-1.069493	-1.170623
H	4.500372	0.527347	-1.789147
H	4.615195	1.429074	0.515537
H	2.468782	-2.381735	0.058907
H	6.810322	1.778224	-0.179087
H	7.925200	0.403818	-0.123040
H	6.765261	0.540768	-1.447337
H	-2.005748	-0.258333	2.074720
H	-4.629820	-1.614835	-1.848999
H	-1.529105	-2.831991	-2.180464
H	-2.680273	-1.903563	-3.138837
H	-1.182953	-1.155009	-2.596144
H	-5.779519	-0.842879	0.169654
H	-5.610626	0.473944	2.306756
H	-4.906656	-0.877448	3.179870
H	-4.051402	0.654474	3.104320
H	-2.204372	3.751069	-1.574063
H	-2.509341	4.591268	-0.051406
H	-4.577315	3.475550	-0.856062
H	-4.056106	2.749804	0.663695
H	-3.772608	1.907794	-0.862270

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	1.403579
O1	C17	1.398842
O2	C13	1.355326
O2	C20	1.353004
O3	C15	1.207223
O4	C20	1.312601
O4	C26	1.434916
O5	C20	1.191824
N6	C7	1.444643
N6	H37	1.005234
N6	C15	1.366119
C7	C13	1.500086
C7	C8	1.535952
C7	C9	1.535204
C8	C10	1.524580
C8	H28	1.091833
C8	H29	1.093758
C9	H30	1.094278
C9	H31	1.091270
C9	C11	1.525295
C10	H33	1.095355
C10	H32	1.091766
C10	C12	1.521494
C11	H34	1.095178
C11	H35	1.092619
C11	C12	1.527822
C12	H36	1.105596
C13	C14	1.331005
C14	C15	1.489304
C14	C16	1.467172
C16	C19	1.391824
C16	C18	1.399128
C17	H38	1.098071
C17	H40	1.096106
C17	H39	1.089403
C18	C22	1.389294
C18	C23	1.498031
C19	H41	1.084337
C19	C21	1.389572
C21	C24	1.388735
C21	C25	1.500775
C22	C24	1.386330
C22	H42	1.083422
C23	H45	1.090607
C23	H43	1.089970
C23	H44	1.089340
C24	H46	1.083817
C25	H49	1.089919
C25	H47	1.090091
C25	H48	1.091885
C26	C27	1.512623
C26	H50	1.091048
C26	H51	1.088803
C27	H53	1.089689
C27	H52	1.090454
C27	H54	1.089250

Total SCF energy

	Value	Units
Total Energy	-1247.53067261	Eh
Nuclear Repulsion	2661.67686489	Eh
Electronic Energy	-3909.20753749	Eh
One Electron Energy	-6991.02930372	Eh
Two Electron Energy	3081.82176623	Eh
Potential Energy	-2489.69208792	Eh
Kinetic Energy	1242.16141532	Eh
Virial Ratio	2.00432251
Dispersion correction	-0.031726780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.71989	-4.47295	0.24694
y	9.08019	-6.97889	2.10130
z	-0.58189	0.69492	0.11302
μ [Debye]			5.38549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.53067261	Eh
Final Single Point Energy	-1247.56239939
Nuclear Repulsion	2661.67686489	Eh
Dispersion correction	-0.031726780	Eh

Report data

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