Spirotetramat_CONF7_gas

Title:	Spirotetramat_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346862
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_CONF7_gas
O	5.988234	0.027143	-0.368777
O	0.111101	1.144226	1.115809
O	-0.125132	-2.818813	-1.482182
O	-1.210379	2.000353	-0.429198
O	-1.127554	2.893054	1.634917
N	1.580605	-1.457009	-0.768115
C	1.765962	-0.250409	0.000027
C	2.618906	-0.496977	1.253675
C	2.393252	0.874581	-0.835595
C	4.068355	-0.806406	0.893858
C	3.845016	0.572163	-1.187803
C	4.681752	0.314648	0.056402
C	0.336040	0.051300	0.348693
C	-0.522389	-0.859395	-0.109924
C	0.281609	-1.854878	-0.880358
C	-1.978137	-0.942114	0.021243
C	6.966249	0.104808	0.628249
C	-2.616845	-0.913873	1.268668
C	-2.732953	-1.075496	-1.142574
C	-0.808994	2.086819	0.818871
C	-4.118648	-1.144001	-1.117681
C	-4.006288	-0.986404	1.285707
C	-1.869599	-0.845702	2.570216
C	-4.747125	-1.092660	0.121290
C	-4.901188	-1.256354	-2.393452
C	-2.231715	2.915573	-0.855885
C	-3.599320	2.550583	-0.325704
H	2.184719	-1.318061	1.827670
H	2.582120	0.390990	1.891364
H	2.346340	1.806883	-0.265021
H	1.803692	1.025538	-1.741794
H	4.634817	-0.959007	1.815554
H	4.135459	-1.747660	0.337791
H	3.905132	-0.297175	-1.851155
H	4.270424	1.408614	-1.745877
H	4.679386	1.235621	0.667521
H	2.330363	-1.982890	-1.181785
H	6.954011	1.073866	1.144266
H	6.875282	-0.680041	1.388313
H	7.936558	-0.009833	0.146414
H	-2.219309	-1.122340	-2.094821
H	-4.520342	-0.973764	2.239475
H	-2.435418	-1.342408	3.357859
H	-0.896514	-1.331799	2.510667
H	-1.702787	0.181256	2.899962
H	-5.827554	-1.149931	0.179764
H	-4.522489	-2.062501	-3.022231
H	-5.955038	-1.453830	-2.201493
H	-4.842605	-0.336606	-2.978749
H	-2.206182	2.845251	-1.941866
H	-1.953380	3.932328	-0.573126
H	-3.863917	1.525961	-0.582052
H	-4.340252	3.213375	-0.774483
H	-3.663140	2.666282	0.754242

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	1.403685
O1	C17	1.398787
O2	C13	1.354087
O2	C20	1.350270
O3	C15	1.206980
O4	C20	1.313873
O4	C26	1.436251
O5	C20	1.190557
N6	C7	1.442319
N6	C15	1.363191
N6	H37	1.004893
C7	C8	1.536210
C7	C13	1.502422
C7	C9	1.535369
C8	C10	1.525161
C8	H28	1.091864
C8	H29	1.093840
C9	C11	1.524180
C9	H31	1.091589
C9	H30	1.094049
C10	H33	1.095296
C10	H32	1.092561
C10	C12	1.527858
C11	H35	1.091819
C11	C12	1.521344
C11	H34	1.095170
C12	H36	1.105289
C13	C14	1.332890
C14	C15	1.493642
C14	C16	1.463984
C16	C18	1.401718
C16	C19	1.393559
C17	H38	1.097951
C17	H40	1.089407
C17	H39	1.096339
C18	C23	1.502349
C18	C22	1.391439
C19	C21	1.387611
C19	H41	1.082958
C21	C25	1.500861
C21	C24	1.390204
C22	C24	1.384195
C22	H42	1.083552
C23	H45	1.091422
C23	H44	1.089372
C23	H43	1.089610
C24	H46	1.083525
C25	H48	1.089240
C25	H47	1.090252
C25	H49	1.091760
C26	H51	1.091427
C26	H50	1.088555
C26	C27	1.511507
C27	H54	1.087999
C27	H52	1.088842
C27	H53	1.090723

Total SCF energy

	Value	Units
Total Energy	-1247.52762006	Eh
Nuclear Repulsion	2675.56275574	Eh
Electronic Energy	-3923.09037580	Eh
One Electron Energy	-7018.35991579	Eh
Two Electron Energy	3095.26953999	Eh
Potential Energy	-2489.68674673	Eh
Kinetic Energy	1242.15912668	Eh
Virial Ratio	2.00432190
Dispersion correction	-0.032346645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40968	-4.99436	0.41532
y	4.33739	-3.35310	0.98429
z	0.06047	-0.03089	0.02959
μ [Debye]			2.71651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52762006	Eh
Final Single Point Energy	-1247.5599667
Nuclear Repulsion	2675.56275574	Eh
Dispersion correction	-0.032346645	Eh

Report data

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