Cyphenothrin_RS_CONF2_gas

Title:	Cyphenothrin_RS_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458947
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_CONF2_gas
O	-2.448995	2.511889	-2.150766
O	-1.728948	-1.735439	1.077800
O	-0.809724	0.295489	1.196749
O	3.625891	-0.543391	-0.804385
N	-0.864930	-4.826802	1.836659
C	-3.345609	1.225311	-0.253588
C	-3.712244	1.383938	1.180095
C	-3.147860	0.055329	0.702362
C	-2.182043	1.904680	-0.900148
C	-1.570238	1.397357	-2.131891
C	-2.934617	2.289573	2.103261
C	-5.188728	1.355773	1.504017
C	-1.780634	-0.390228	1.019341
C	-0.125612	1.708912	-2.421866
C	-2.074102	0.140790	-2.794049
C	-0.444388	-2.303668	1.303772
C	0.464716	-2.146798	0.107460
C	-0.695019	-3.715891	1.601181
C	1.642416	-1.430370	0.242906
C	0.096986	-2.677512	-1.122376
C	2.449448	-1.217984	-0.867653
C	0.917295	-2.474251	-2.220015
C	2.085462	-1.737904	-2.102746
C	3.786649	0.531870	0.024537
C	2.767894	1.437300	0.296573
C	5.056793	0.722099	0.550686
C	3.033995	2.532482	1.104287
C	5.309134	1.827241	1.347583
C	4.300078	2.735446	1.632326
H	-4.180276	1.086434	-0.932960
H	-3.860661	-0.755417	0.610299
H	-1.550113	2.497242	-0.241754
H	-3.327849	3.304770	2.028520
H	-3.057059	1.965163	3.137731
H	-1.869367	2.326590	1.899632
H	-5.615560	2.356103	1.415242
H	-5.359410	1.008465	2.524141
H	-5.744481	0.700453	0.832276
H	0.024314	1.888485	-3.488045
H	0.507162	0.866744	-2.138134
H	0.216367	2.592756	-1.883470
H	-3.130851	-0.040579	-2.608288
H	-1.511621	-0.722192	-2.435628
H	-1.933512	0.199604	-3.874969
H	0.025425	-1.853212	2.184746
H	1.914702	-1.016555	1.205386
H	-0.818224	-3.246973	-1.224597
H	0.641355	-2.884828	-3.181947
H	2.722960	-1.567852	-2.960214
H	1.772749	1.296832	-0.104351
H	5.838793	0.008484	0.326878
H	2.237824	3.233732	1.316786
H	6.301667	1.973297	1.752726
H	4.498678	3.593943	2.259211

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	C9	1.415631
O1	C10	1.419419
O2	C16	1.422688
O2	C13	1.347472
O3	C13	1.201810
O4	C24	1.367165
O4	C21	1.357607
N5	C18	1.148235
C6	C7	1.488298
C6	C9	1.494479
C6	H30	1.085128
C6	C8	1.523746
C7	C12	1.511861
C7	C11	1.509011
C7	C8	1.520513
C8	C13	1.472516
C8	H31	1.083453
C9	H32	1.088094
C9	C10	1.465903
C10	C15	1.507081
C10	C14	1.506020
C11	H34	1.091037
C11	H35	1.085169
C11	H33	1.091257
C12	H37	1.091058
C12	H36	1.091204
C12	H38	1.090661
C14	H40	1.090942
C14	H39	1.091541
C14	H41	1.089954
C15	H44	1.091610
C15	H42	1.088173
C15	H43	1.090683
C16	H45	1.095331
C16	C17	1.510709
C16	C18	1.464801
C17	C19	1.385132
C17	C20	1.389021
C19	H46	1.082474
C19	C21	1.389154
C20	C22	1.385292
C20	H47	1.082748
C21	C23	1.388617
C22	C23	1.385847
C22	H48	1.081679
C23	H49	1.081930
C24	C26	1.387907
C24	C25	1.389845
C25	C27	1.386591
C25	H50	1.082028
C26	C28	1.385662
C26	H51	1.082063
C27	H52	1.082033
C27	C29	1.386718
C28	H53	1.081940
C28	C29	1.387123
C29	H54	1.081408

Total SCF energy

	Value	Units
Total Energy	-1285.30085595	Eh
Nuclear Repulsion	2806.48761023	Eh
Electronic Energy	-4091.78846618	Eh
One Electron Energy	-7326.29421036	Eh
Two Electron Energy	3234.50574418	Eh
Potential Energy	-2565.05228118	Eh
Kinetic Energy	1279.75142523	Eh
Virial Ratio	2.00433633
Dispersion correction	-0.032146386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.77650	14.67427	-0.10223
y	17.76877	-16.84861	0.92015
z	-3.96612	3.94437	-0.02175
μ [Debye]			2.35388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30085595	Eh
Final Single Point Energy	-1285.33300233
Nuclear Repulsion	2806.48761023	Eh
Dispersion correction	-0.032146386	Eh

Report data

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