Spirotetramat_CONF58_gas

Title:	Spirotetramat_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346866
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_CONF58_gas
O	5.977452	0.126646	-0.231333
O	-0.055562	1.132938	0.807277
O	0.016230	-3.231432	-1.009416
O	-1.293547	2.869268	0.960533
O	-0.876223	2.036386	-1.089973
N	1.642969	-1.665540	-0.566665
C	1.752903	-0.333253	-0.019543
C	2.549657	-0.318559	1.293436
C	2.376711	0.650073	-1.020779
C	4.031671	-0.596581	1.060982
C	3.856941	0.365457	-1.244227
C	4.631879	0.394352	0.064342
C	0.299058	-0.035167	0.208137
C	-0.505406	-1.029565	-0.149455
C	0.364267	-2.137152	-0.639981
C	-1.972103	-1.102001	-0.069693
C	6.882605	0.450709	0.783985
C	-2.587654	-1.718460	1.022773
C	-2.740842	-0.549550	-1.087724
C	-0.775849	2.023925	0.099554
C	-4.129775	-0.571685	-1.047294
C	-3.976808	-1.737361	1.060592
C	-1.775638	-2.342634	2.118252
C	-4.736387	-1.171696	0.049480
C	-4.945354	0.014481	-2.163391
C	-2.227796	3.827027	0.445373
C	-3.595387	3.211944	0.242210
H	2.126236	-1.053312	1.981463
H	2.435143	0.661200	1.766401
H	2.261186	1.668194	-0.637201
H	1.826506	0.603720	-1.961537
H	4.551693	-0.547906	2.020751
H	4.181902	-1.615349	0.687330
H	3.991685	-0.609349	-1.724820
H	4.273332	1.103766	-1.932343
H	4.537730	1.407803	0.495642
H	2.431799	-2.244422	-0.796458
H	6.786341	1.496283	1.105186
H	6.782786	-0.182636	1.673381
H	7.887125	0.309861	0.386515
H	-2.239183	-0.089175	-1.929378
H	-4.475689	-2.203172	1.901940
H	-1.092525	-1.624511	2.575127
H	-2.415308	-2.737382	2.906678
H	-1.173508	-3.169129	1.737300
H	-5.817713	-1.201678	0.117031
H	-5.273541	-0.759346	-2.860040
H	-5.840538	0.511299	-1.788640
H	-4.375126	0.744691	-2.736978
H	-1.848623	4.266055	-0.478805
H	-2.259894	4.607251	1.203991
H	-3.967255	2.763063	1.162595
H	-3.585622	2.445930	-0.531937
H	-4.299085	3.986813	-0.063207

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	1.403445
O1	C17	1.398281
O2	C13	1.359850
O2	C20	1.346679
O3	C15	1.206259
O4	C26	1.433706
O4	C20	1.312974
O5	C20	1.193819
N6	C7	1.444443
N6	C15	1.364871
N6	H37	1.005068
C7	C13	1.501452
C7	C8	1.535886
C7	C9	1.535754
C8	C10	1.525679
C8	H28	1.092030
C8	H29	1.093955
C9	C11	1.523816
C9	H30	1.094097
C9	H31	1.090825
C10	H33	1.095479
C10	H32	1.092680
C10	C12	1.528231
C11	H35	1.091781
C11	C12	1.521091
C11	H34	1.095159
C12	H36	1.105426
C13	C14	1.328105
C14	C15	1.491206
C14	C16	1.470649
C16	C18	1.397285
C16	C19	1.390161
C17	H40	1.089441
C17	H38	1.098026
C17	H39	1.096410
C18	C23	1.499679
C18	C22	1.389797
C19	H41	1.082584
C19	C21	1.389698
C21	C24	1.389570
C21	C25	1.501477
C22	H42	1.083388
C22	C24	1.385382
C23	H43	1.091366
C23	H45	1.091228
C23	H44	1.089321
C24	H46	1.083849
C25	H48	1.090239
C25	H49	1.089664
C25	H47	1.091712
C26	C27	1.513244
C26	H51	1.088706
C26	H50	1.091157
C27	H54	1.090363
C27	H52	1.089444
C27	H53	1.089117

Total SCF energy

	Value	Units
Total Energy	-1247.52863248	Eh
Nuclear Repulsion	2645.63963650	Eh
Electronic Energy	-3893.16826898	Eh
One Electron Energy	-6958.88656138	Eh
Two Electron Energy	3065.71829240	Eh
Potential Energy	-2489.69106721	Eh
Kinetic Energy	1242.16243473	Eh
Virial Ratio	2.00432005
Dispersion correction	-0.030795958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.00430	-4.74793	0.25637
y	8.06412	-6.25450	1.80962
z	4.04025	-2.93041	1.10984
μ [Debye]			5.43505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52863248	Eh
Final Single Point Energy	-1247.55942844
Nuclear Repulsion	2645.6396365	Eh
Dispersion correction	-0.030795958	Eh

Report data

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