Spirotetramat_CONF55_gas

Title:	Spirotetramat_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346868
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_CONF55_gas
O	5.894847	0.135779	0.509349
O	-0.130834	1.134232	-0.758695
O	-0.003771	-3.314083	0.845850
O	-1.163492	3.003844	-0.765630
O	-0.785792	2.004568	1.216391
N	1.600073	-1.706701	0.489358
C	1.692477	-0.328999	0.065902
C	2.257391	0.571943	1.173854
C	2.543192	-0.180864	-1.204265
C	3.730355	0.282450	1.438082
C	4.016693	-0.468564	-0.934337
C	4.563558	0.429282	0.174280
C	0.239883	-0.054108	-0.206059
C	-0.548218	-1.096334	0.035392
C	0.330758	-2.203599	0.512716
C	-2.003818	-1.205833	-0.129083
C	6.845732	0.552850	-0.427950
C	-2.543177	-1.980242	-1.159530
C	-2.843379	-0.522773	0.746153
C	-0.717572	2.053561	0.023928
C	-4.225295	-0.572026	0.620643
C	-3.927566	-2.028620	-1.279006
C	-1.664767	-2.738780	-2.108595
C	-4.755836	-1.337821	-0.410890
C	-5.118147	0.181334	1.563377
C	-1.908684	4.061788	-0.150234
C	-3.340408	3.655465	0.123081
H	1.667248	0.444321	2.082016
H	2.148289	1.618191	0.873819
H	2.434942	0.838003	-1.587255
H	2.160203	-0.851929	-1.975676
H	4.105732	0.962734	2.205116
H	3.859878	-0.727966	1.840826
H	4.158522	-1.516918	-0.650192
H	4.576997	-0.329074	-1.862052
H	4.485304	1.477486	-0.167617
H	2.382483	-2.246175	0.816614
H	6.792036	0.003806	-1.375264
H	6.759561	1.623465	-0.655901
H	7.831116	0.377336	0.002454
H	-2.402752	0.049790	1.552384
H	-4.366285	-2.620457	-2.073372
H	-0.876948	-2.107411	-2.523207
H	-1.179907	-3.577496	-1.607339
H	-2.239867	-3.138276	-2.943064
H	-5.830613	-1.399414	-0.537297
H	-5.691756	0.949528	1.040992
H	-5.835997	-0.480840	2.049498
H	-4.545411	0.675385	2.347685
H	-1.867508	4.875346	-0.872976
H	-1.410586	4.392917	0.762754
H	-3.832922	3.309039	-0.785149
H	-3.894275	4.516497	0.498521
H	-3.402325	2.867577	0.872951

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	1.403832
O1	C17	1.398807
O2	C13	1.361980
O2	C20	1.342358
O3	C15	1.206674
O4	C20	1.313501
O4	C26	1.432923
O5	C20	1.195417
N6	C7	1.444270
N6	C15	1.363310
N6	H37	1.005134
C7	C13	1.503182
C7	C9	1.535898
C7	C8	1.535702
C8	C10	1.524220
C8	H29	1.093873
C8	H28	1.090557
C9	C11	1.525398
C9	H31	1.091826
C9	H30	1.093842
C10	C12	1.520849
C10	H32	1.091804
C10	H33	1.095408
C11	H34	1.095399
C11	H35	1.092727
C11	C12	1.527816
C12	H36	1.105327
C13	C14	1.328773
C14	C15	1.492137
C14	C16	1.468950
C16	C18	1.397297
C16	C19	1.391931
C17	H39	1.098000
C17	H40	1.089511
C17	H38	1.096237
C18	C23	1.499236
C18	C22	1.390377
C19	H41	1.082584
C19	C21	1.388478
C21	C24	1.389955
C21	C25	1.501161
C22	H42	1.083403
C22	C24	1.384507
C23	H43	1.091416
C23	H44	1.090776
C23	H45	1.089346
C24	H46	1.083936
C25	H49	1.089611
C25	H47	1.091804
C25	H48	1.090916
C26	H50	1.089003
C26	C27	1.513153
C26	H51	1.091465
C27	H53	1.090459
C27	H52	1.089708
C27	H54	1.089452

Total SCF energy

	Value	Units
Total Energy	-1247.52930025	Eh
Nuclear Repulsion	2637.16228798	Eh
Electronic Energy	-3884.69158823	Eh
One Electron Energy	-6941.89133270	Eh
Two Electron Energy	3057.19974447	Eh
Potential Energy	-2489.68951992	Eh
Kinetic Energy	1242.16021967	Eh
Virial Ratio	2.00432237
Dispersion correction	-0.030307786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.62494	-5.26918	0.35576
y	9.51177	-7.52897	1.98280
z	-2.65823	1.73236	-0.92587
μ [Debye]			5.63529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.52930025	Eh
Final Single Point Energy	-1247.55960804
Nuclear Repulsion	2637.16228798	Eh
Dispersion correction	-0.030307786	Eh

Report data

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