Spirotetramat_CONF53_gas

Title:	Spirotetramat_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346869
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_CONF53_gas
O	5.948066	-0.017813	0.221688
O	-0.146841	1.065096	0.848895
O	0.029701	-3.273357	-1.019307
O	-1.239242	2.900400	0.924755
O	-0.697470	2.066839	-1.095714
N	1.625687	-1.691140	-0.529270
C	1.710857	-0.376014	0.063074
C	2.442358	-0.406063	1.414408
C	2.389997	0.632779	-0.873956
C	3.931403	-0.686144	1.248984
C	3.878493	0.339936	-1.035295
C	4.588682	0.320897	0.316923
C	0.247085	-0.087613	0.240756
C	-0.538204	-1.086844	-0.145280
C	0.354864	-2.179122	-0.628761
C	-2.004669	-1.166512	-0.091833
C	6.768254	0.978316	-0.317853
C	-2.634568	-1.914347	0.905844
C	-2.760924	-0.475153	-1.033034
C	-0.713313	2.025369	0.098411
C	-4.149255	-0.487631	-1.005094
C	-4.024763	-1.924898	0.929117
C	-1.841067	-2.682552	1.920149
C	-4.770848	-1.223179	-0.002564
C	-4.954336	0.272867	-2.018277
C	-1.985148	3.976541	0.342167
C	-3.375690	3.542068	-0.066782
H	1.981101	-1.158944	2.057178
H	2.307330	0.559326	1.910799
H	2.266591	1.639309	-0.463115
H	1.886241	0.624669	-1.840984
H	4.421213	-0.656815	2.224403
H	4.094047	-1.696881	0.859384
H	4.029275	-0.622887	-1.535121
H	4.314024	1.095237	-1.693839
H	4.484599	1.324581	0.768440
H	2.424786	-2.272480	-0.713716
H	6.653660	1.936381	0.206398
H	7.801291	0.651775	-0.203297
H	6.589272	1.156986	-1.384419
H	-2.247836	0.081075	-1.807225
H	-4.534416	-2.494603	1.696902
H	-1.111170	-2.048222	2.426068
H	-2.488496	-3.113024	2.683207
H	-1.292998	-3.500909	1.450995
H	-5.853104	-1.253138	0.050470
H	-5.626439	-0.385793	-2.570110
H	-5.571651	1.038016	-1.543909
H	-4.314028	0.770452	-2.745768
H	-1.439254	4.399900	-0.502608
H	-2.029891	4.728301	1.128488
H	-3.918743	3.111091	0.773521
H	-3.351521	2.811100	-0.873727
H	-3.934719	4.409340	-0.419121

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	1.404179
O1	C17	1.398601
O2	C13	1.361524
O2	C20	1.343965
O3	C15	1.206486
O4	C26	1.433131
O4	C20	1.313440
O5	C20	1.194950
N6	C7	1.444881
N6	C15	1.364923
N6	H37	1.005254
C7	C8	1.536913
C7	C13	1.502456
C7	C9	1.535226
C8	C10	1.524161
C8	H28	1.092127
C8	H29	1.093898
C9	C11	1.525584
C9	H30	1.094131
C9	H31	1.090403
C10	C12	1.521475
C10	H32	1.091887
C10	H33	1.095368
C11	C12	1.527490
C11	H35	1.092633
C11	H34	1.095258
C12	H36	1.105478
C13	C14	1.328219
C14	C15	1.491441
C14	C16	1.469600
C16	C18	1.396921
C16	C19	1.391315
C17	H38	1.098116
C17	H39	1.089457
C17	H40	1.096139
C18	C23	1.499532
C18	C22	1.390430
C19	H41	1.082599
C19	C21	1.388668
C21	C24	1.390135
C21	C25	1.501017
C22	H42	1.083422
C22	C24	1.384587
C23	H43	1.091365
C23	H45	1.090960
C23	H44	1.089370
C24	H46	1.083969
C25	H49	1.089417
C25	H48	1.091584
C25	H47	1.090906
C26	C27	1.513147
C26	H51	1.088782
C26	H50	1.091274
C27	H54	1.090329
C27	H52	1.089384
C27	H53	1.089063

Total SCF energy

	Value	Units
Total Energy	-1247.52906430	Eh
Nuclear Repulsion	2640.91701433	Eh
Electronic Energy	-3888.44607863	Eh
One Electron Energy	-6949.39681184	Eh
Two Electron Energy	3060.95073320	Eh
Potential Energy	-2489.68584397	Eh
Kinetic Energy	1242.15677968	Eh
Virial Ratio	2.00432497
Dispersion correction	-0.030534081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.17571	-4.92965	0.24606
y	10.47165	-8.38743	2.08422
z	0.36385	0.25248	0.61633
μ [Debye]			5.55973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.5290643	Eh
Final Single Point Energy	-1247.55959838
Nuclear Repulsion	2640.91701433	Eh
Dispersion correction	-0.030534081	Eh

Report data

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