Cyphenothrin_RR_CONF715_gas

Title:	Cyphenothrin_RR_CONF715_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420635
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_CONF715_gas
O	-0.884728	1.290326	-0.257843
O	-0.933019	3.270798	0.774978
O	-1.578161	-3.711011	-1.112543
N	-1.741137	0.469547	2.906257
C	1.484599	3.972154	-1.102772
C	2.021203	3.455396	0.186245
C	0.965712	2.652341	-0.556987
C	0.617631	5.207700	-1.094728
C	2.336633	3.851324	-2.344571
C	3.400908	2.920809	0.318139
C	-0.360614	2.495022	0.059373
C	3.748363	1.845539	1.027371
C	2.773736	1.002806	1.792165
C	5.176170	1.396413	1.107845
C	-2.113163	0.947977	0.358280
C	-2.639801	-0.299501	-0.304148
C	-1.899286	0.702489	1.792541
C	-1.821723	-1.420493	-0.388818
C	-3.930490	-0.327269	-0.803057
C	-2.312295	-2.578630	-0.971212
C	-4.408061	-1.491729	-1.391357
C	-3.609916	-2.615704	-1.476020
C	-0.448928	-3.886331	-0.356910
C	0.763546	-4.027144	-1.011417
C	-0.524047	-3.966612	1.027152
C	1.913470	-4.260008	-0.270454
C	0.632957	-4.186864	1.756724
C	1.853650	-4.335141	1.112521
H	1.632003	3.963381	1.066027
H	1.324063	1.768777	-1.071828
H	-0.074628	5.204411	-1.938487
H	0.035213	5.312155	-0.183247
H	1.248005	6.093382	-1.191033
H	1.711026	3.839536	-3.238253
H	3.014580	4.703093	-2.428054
H	2.941680	2.944855	-2.350315
H	4.183225	3.477726	-0.190071
H	3.095809	0.893586	2.830174
H	1.765575	1.409410	1.806683
H	2.722815	-0.007631	1.377645
H	5.284009	0.368822	0.751566
H	5.840031	2.028091	0.518788
H	5.531536	1.405513	2.141017
H	-2.839669	1.760973	0.264319
H	-0.812447	-1.384321	0.001025
H	-4.564025	0.547657	-0.734606
H	-5.415590	-1.522827	-1.783463
H	-3.978180	-3.526545	-1.929236
H	0.800142	-3.962809	-2.090910
H	-1.476860	-3.856825	1.529413
H	2.860504	-4.378101	-0.780123
H	0.576778	-4.246286	2.835352
H	2.752625	-4.512387	1.687139

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	C11	1.351523
O1	C15	1.416285
O2	C11	1.200652
O3	C20	1.356913
O3	C23	1.369995
N4	C17	1.148754
C5	C7	1.519550
C5	C9	1.510836
C5	C6	1.488807
C5	C8	1.509395
C6	C7	1.520313
C6	C10	1.485518
C6	H29	1.087907
C7	H30	1.083588
C7	C11	1.470983
C8	H31	1.091404
C8	H32	1.086701
C8	H33	1.091365
C9	H35	1.091830
C9	H36	1.089863
C9	H34	1.090959
C10	C12	1.334144
C10	H37	1.086487
C12	C14	1.498941
C12	C13	1.498335
C13	H38	1.092302
C13	H40	1.093345
C13	H39	1.087164
C14	H41	1.092935
C14	H43	1.092617
C14	H42	1.089365
C15	C17	1.470752
C15	H44	1.094350
C15	C16	1.507435
C16	C19	1.384037
C16	C18	1.390339
C18	H45	1.082554
C18	C20	1.386047
C19	H46	1.082381
C19	C21	1.389294
C20	C22	1.392848
C21	C22	1.381131
C21	H47	1.081586
C22	H48	1.081968
C23	C24	1.385027
C23	C25	1.388422
C24	H49	1.082027
C24	C26	1.387652
C25	H50	1.082669
C25	C27	1.385440
C26	C28	1.386306
C26	H51	1.081934
C27	H52	1.081723
C27	C28	1.388191
C28	H53	1.081554

Total SCF energy

	Value	Units
Total Energy	-1210.08212597	Eh
Nuclear Repulsion	2504.17950423	Eh
Electronic Energy	-3714.26163020	Eh
One Electron Energy	-6619.49245486	Eh
Two Electron Energy	2905.23082465	Eh
Potential Energy	-2414.85329785	Eh
Kinetic Energy	1204.77117188	Eh
Virial Ratio	2.00440827
Dispersion correction	-0.025858359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.78656	-26.13867	0.64789
y	17.00124	-17.31369	-0.31245
z	-3.50448	2.14297	-1.36151
μ [Debye]			3.91394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08212597	Eh
Final Single Point Energy	-1210.10798433
Nuclear Repulsion	2504.17950423	Eh
Dispersion correction	-0.025858359	Eh

Report data

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