Cyphenothrin_RS_CONF36_gas

Title:	Cyphenothrin_RS_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458956
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF36_gas
O	-2.775004	3.267433	-0.682237
O	-1.822010	-1.923155	0.146946
O	-2.612809	-0.320392	1.489339
O	3.015562	-0.562311	-1.071871
N	-0.251999	-4.784169	0.676623
C	-3.676492	0.997534	-1.020519
C	-4.792266	0.064718	-0.703862
C	-3.374392	-0.476942	-0.779875
C	-3.195458	2.057443	-0.078813
C	-1.795532	2.483408	-0.017009
C	-5.534516	0.142191	0.607892
C	-5.682185	-0.348976	-1.853893
C	-2.602085	-0.856815	0.413682
C	-1.263645	3.063040	1.266965
C	-0.748052	1.851633	-0.896018
C	-0.903437	-2.301474	1.164847
C	0.309772	-1.402192	1.166468
C	-0.545758	-3.692041	0.877153
C	1.164580	-1.399408	0.073777
C	0.537564	-0.549919	2.237997
C	2.251502	-0.535432	0.049233
C	1.629499	0.302318	2.206399
C	2.488862	0.321383	1.119411
C	4.277227	-0.028748	-1.040336
C	5.280041	-0.636931	-0.298063
C	4.540052	1.099693	-1.799324
C	6.558730	-0.103191	-0.321592
C	5.825814	1.621221	-1.820056
C	6.836196	1.025252	-1.081122
H	-3.589662	1.290561	-2.062080
H	-3.143773	-1.068122	-1.658050
H	-3.792895	2.192766	0.821078
H	-6.001957	-0.818087	0.831234
H	-4.910274	0.405842	1.456176
H	-6.330966	0.884469	0.531792
H	-6.500104	0.362679	-1.977507
H	-6.118862	-1.332917	-1.676102
H	-5.139027	-0.392609	-2.798670
H	-2.055973	3.517025	1.861460
H	-0.511753	3.828535	1.066344
H	-0.795668	2.279780	1.863663
H	-0.009649	2.596976	-1.197497
H	-1.164504	1.412295	-1.800873
H	-0.215491	1.069866	-0.353309
H	-1.382435	-2.275398	2.148632
H	1.000223	-2.063513	-0.766576
H	-0.139742	-0.540415	3.081046
H	1.812844	0.972315	3.035667
H	3.329847	1.001719	1.108761
H	5.062305	-1.522862	0.284873
H	3.744775	1.556304	-2.373824
H	7.343816	-0.576992	0.252566
H	6.035076	2.499769	-2.415653
H	7.836961	1.434925	-1.099545

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	C10	1.420067
O1	C9	1.415972
O2	C13	1.347867
O2	C16	1.422331
O3	C13	1.202041
O4	C24	1.370213
O4	C21	1.356976
N5	C18	1.148586
C6	H30	1.085474
C6	C9	1.497201
C6	C7	1.488412
C6	C8	1.524222
C7	C8	1.519717
C7	C12	1.511843
C7	C11	1.509184
C8	H31	1.083453
C8	C13	1.471509
C9	C10	1.464602
C9	H32	1.088599
C10	C14	1.505811
C10	C15	1.506324
C11	H33	1.091108
C11	H35	1.091375
C11	H34	1.085714
C12	H36	1.091203
C12	H38	1.090655
C12	H37	1.091071
C14	H39	1.089638
C14	H41	1.090205
C14	H40	1.091592
C15	H43	1.088675
C15	H44	1.090557
C15	H42	1.091634
C16	C18	1.464370
C16	H45	1.094510
C16	C17	1.510161
C17	C19	1.387328
C17	C20	1.387960
C19	H46	1.083624
C19	C21	1.388689
C20	C22	1.385507
C20	H47	1.081464
C21	C23	1.391313
C22	H48	1.081756
C22	C23	1.385789
C23	H49	1.081770
C24	C25	1.387981
C24	C26	1.385106
C25	C27	1.385813
C25	H50	1.082634
C26	C28	1.387662
C26	H51	1.082132
C27	H52	1.081899
C27	C29	1.388257
C28	C29	1.386389
C28	H53	1.081838
C29	H54	1.081528

Total SCF energy

	Value	Units
Total Energy	-1285.30245942	Eh
Nuclear Repulsion	2732.39388008	Eh
Electronic Energy	-4017.69633950	Eh
One Electron Energy	-7178.40814877	Eh
Two Electron Energy	3160.71180926	Eh
Potential Energy	-2565.04846226	Eh
Kinetic Energy	1279.74600285	Eh
Virial Ratio	2.00434184
Dispersion correction	-0.030810399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.01715	15.43335	0.41620
y	16.28538	-15.29894	0.98644
z	-1.68577	1.87987	0.19410
μ [Debye]			2.76574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30245942	Eh
Final Single Point Energy	-1285.33326982
Nuclear Repulsion	2732.39388008	Eh
Dispersion correction	-0.030810399	Eh

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