Cyphenothrin_RR_CONF9_gas

Title:	Cyphenothrin_RR_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420617
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF9_gas
O	-1.346017	1.523358	-1.249805
O	-1.119434	1.654672	0.970194
O	-1.372684	-3.487473	-0.507568
N	-4.086386	3.120529	-0.013017
C	1.473636	3.250368	0.125765
C	1.835839	1.881626	0.616324
C	0.774785	2.029113	-0.450126
C	0.743217	4.181964	1.061324
C	2.418334	3.967632	-0.808034
C	3.116269	1.228547	0.272882
C	-0.627646	1.721392	-0.119973
C	4.050424	0.820978	1.134823
C	3.956500	0.980118	2.621479
C	5.298496	0.144762	0.651066
C	-2.708293	1.175650	-1.088910
C	-2.906135	-0.168644	-0.418594
C	-3.458678	2.262698	-0.447640
C	-2.052037	-1.201354	-0.780315
C	-3.928732	-0.396833	0.489764
C	-2.195632	-2.449859	-0.192813
C	-4.089541	-1.662149	1.033940
C	-3.221392	-2.690217	0.709673
C	-0.023484	-3.290594	-0.586715
C	0.674105	-4.102938	-1.470170
C	0.652256	-2.366440	0.202121
C	2.052158	-3.989536	-1.562907
C	2.029753	-2.256632	0.089228
C	2.736694	-3.063047	-0.790096
H	1.432627	1.644310	1.595350
H	1.063102	1.771825	-1.463568
H	1.468129	4.765619	1.631552
H	0.119343	4.884391	0.505224
H	0.105419	3.661196	1.771519
H	3.206571	4.464123	-0.239834
H	2.901186	3.299180	-1.519454
H	1.886181	4.730240	-1.378660
H	3.300590	1.059180	-0.784017
H	3.054958	1.492571	2.948807
H	3.988805	0.007950	3.120066
H	4.810139	1.548325	2.998606
H	6.189853	0.703030	0.947660
H	5.399349	-0.853126	1.086795
H	5.314054	0.039686	-0.433166
H	-3.082463	1.112759	-2.115315
H	-1.258820	-1.036785	-1.499333
H	-4.591680	0.404011	0.788461
H	-4.886881	-1.841001	1.742535
H	-3.327123	-3.671654	1.152233
H	0.133972	-4.820252	-2.074048
H	0.118789	-1.733953	0.900198
H	2.590867	-4.627545	-2.251129
H	2.549370	-1.525142	0.693319
H	3.811459	-2.970131	-0.869576

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	C15	1.415127
O1	C11	1.353438
O2	C11	1.197819
O3	C20	1.361234
O3	C23	1.365784
N4	C17	1.148385
C5	C7	1.520364
C5	C9	1.509603
C5	C6	1.498430
C5	C8	1.508858
C6	C7	1.511590
C6	C10	1.477825
C6	H29	1.085076
C7	H30	1.084614
C7	C11	1.473264
C8	H33	1.087365
C8	H32	1.091728
C8	H31	1.091472
C9	H34	1.091179
C9	H35	1.089079
C9	H36	1.091042
C10	H37	1.086138
C10	C12	1.334803
C12	C14	1.499658
C12	C13	1.498097
C13	H39	1.093043
C13	H40	1.092604
C13	H38	1.087442
C14	H41	1.092771
C14	H42	1.093532
C14	H43	1.089423
C15	H44	1.094288
C15	C17	1.468325
C15	C16	1.515121
C16	C19	1.386683
C16	C18	1.388098
C18	C20	1.387279
C18	H45	1.083173
C19	H46	1.081698
C19	C21	1.386727
C20	C22	1.387241
C21	C22	1.384108
C21	H47	1.081594
C22	H48	1.081784
C23	C24	1.388174
C23	C25	1.390305
C24	H49	1.082105
C24	C26	1.385818
C25	H50	1.082561
C25	C27	1.386471
C26	C28	1.387158
C26	H51	1.082087
C27	C28	1.386824
C27	H52	1.081668
C28	H53	1.081698

Total SCF energy

	Value	Units
Total Energy	-1210.08052261	Eh
Nuclear Repulsion	2579.63616096	Eh
Electronic Energy	-3789.71668357	Eh
One Electron Energy	-6770.23820217	Eh
Two Electron Energy	2980.52151860	Eh
Potential Energy	-2414.86252939	Eh
Kinetic Energy	1204.78200677	Eh
Virial Ratio	2.00439790
Dispersion correction	-0.028961176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.14805	-32.61815	1.52990
y	11.53507	-12.13303	-0.59796
z	6.91646	-7.46534	-0.54888
μ [Debye]			4.40211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08052261	Eh
Final Single Point Energy	-1210.10948379
Nuclear Repulsion	2579.63616096	Eh
Dispersion correction	-0.028961176	Eh

Report data

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