Spirotetramat_CONF29_gas

Title:	Spirotetramat_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346874
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_CONF29_gas
O	5.944092	0.098456	-0.158273
O	-0.153838	1.266066	-0.453758
O	0.114409	-3.447932	-0.131900
O	-1.588464	2.818778	-0.122612
O	-1.262603	1.305872	1.514090
N	1.668591	-1.754952	-0.119834
C	1.718887	-0.316493	-0.242340
C	2.353583	0.338881	0.992609
C	2.471862	0.130018	-1.503703
C	3.841717	0.021418	1.091207
C	3.964008	-0.169199	-1.406139
C	4.587636	0.459493	-0.168434
C	0.249321	-0.021244	-0.313278
C	-0.513774	-1.109348	-0.246094
C	0.406563	-2.276992	-0.155166
C	-1.978364	-1.174410	-0.296885
C	6.743510	0.806877	0.744945
C	-2.719637	-1.663289	0.785317
C	-2.628220	-0.681367	-1.423398
C	-1.049139	1.757262	0.431559
C	-4.015056	-0.666547	-1.524263
C	-4.103692	-1.644641	0.679866
C	-2.052466	-2.160014	2.031212
C	-4.743657	-1.158087	-0.449979
C	-4.689706	-0.160130	-2.765945
C	-2.583425	3.516427	0.637922
C	-1.978698	4.454078	1.658966
H	1.828618	0.005496	1.889326
H	2.218081	1.422862	0.928698
H	2.322914	1.204940	-1.640727
H	2.041193	-0.363482	-2.377365
H	4.248062	0.516846	1.976164
H	3.993879	-1.052049	1.245331
H	4.139050	-1.250281	-1.385053
H	4.472149	0.199656	-2.299429
H	4.492063	1.557506	-0.254332
H	2.478360	-2.347585	-0.181439
H	7.780325	0.537908	0.545802
H	6.643990	1.893572	0.622495
H	6.530906	0.566755	1.793035
H	-2.032548	-0.310033	-2.250071
H	-4.698072	-2.009730	1.508809
H	-1.553018	-3.113136	1.858845
H	-1.303827	-1.450371	2.385395
H	-2.777279	-2.302123	2.831837
H	-5.826617	-1.158867	-0.490055
H	-4.702234	-0.922888	-3.546939
H	-5.723983	0.123365	-2.573278
H	-4.177658	0.711338	-3.174712
H	-3.258471	2.801096	1.110045
H	-3.147516	4.072079	-0.109446
H	-1.454048	3.912757	2.444286
H	-2.773963	5.033173	2.129881
H	-1.287972	5.156782	1.192716

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	1.403718
O1	C17	1.398832
O2	C13	1.356259
O2	C20	1.351526
O3	C15	1.207061
O4	C26	1.433553
O4	C20	1.313314
O5	C20	1.192138
N6	C15	1.366195
N6	H37	1.005353
N6	C7	1.444542
C7	C9	1.535376
C7	C13	1.500609
C7	C8	1.535400
C8	H29	1.094285
C8	H28	1.091254
C8	C10	1.524811
C9	H30	1.093809
C9	H31	1.091926
C9	C11	1.524975
C10	H33	1.095098
C10	H32	1.092572
C10	C12	1.528071
C11	H34	1.095364
C11	H35	1.091892
C11	C12	1.521867
C12	H36	1.105507
C13	C14	1.330713
C14	C15	1.489524
C14	C16	1.466914
C16	C19	1.390840
C16	C18	1.399875
C17	H39	1.098091
C17	H40	1.096062
C17	H38	1.089490
C18	C22	1.388192
C18	C23	1.498034
C19	H41	1.084483
C19	C21	1.390578
C21	C24	1.388005
C21	C25	1.501128
C22	H42	1.083385
C22	C24	1.386665
C23	H44	1.090642
C23	H43	1.089771
C23	H45	1.089288
C24	H46	1.083702
C25	H48	1.089596
C25	H49	1.090294
C25	H47	1.091746
C26	C27	1.512420
C26	H50	1.091002
C26	H51	1.088810
C27	H52	1.088583
C27	H53	1.090669
C27	H54	1.090085

Total SCF energy

	Value	Units
Total Energy	-1247.53024581	Eh
Nuclear Repulsion	2640.14325097	Eh
Electronic Energy	-3887.67349677	Eh
One Electron Energy	-6948.01068835	Eh
Two Electron Energy	3060.33719157	Eh
Potential Energy	-2489.68764365	Eh
Kinetic Energy	1242.15739784	Eh
Virial Ratio	2.00432542
Dispersion correction	-0.029712345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.99833	-7.70195	0.29638
y	12.55793	-10.25589	2.30204
z	4.23143	-4.08431	0.14712
μ [Debye]			5.91146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.53024581	Eh
Final Single Point Energy	-1247.55995815
Nuclear Repulsion	2640.14325097	Eh
Dispersion correction	-0.029712345	Eh

Report data

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