Cyphenothrin_RR_CONF45_gas

Title:	Cyphenothrin_RR_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458481
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF45_gas
O	-1.187755	1.978910	0.204752
O	-1.347991	1.984079	-2.022708
O	-1.143311	-3.109894	0.729970
N	-3.285629	2.009127	2.747040
C	1.436434	3.546386	-0.269821
C	1.673562	2.126205	0.139543
C	0.765324	2.424438	-1.043495
C	0.643074	4.441736	0.652060
C	2.503785	4.303427	-1.025775
C	2.946655	1.415938	-0.070772
C	-0.676983	2.119977	-1.038195
C	3.417837	0.398560	0.655465
C	2.711467	-0.234457	1.815410
C	4.753348	-0.206363	0.341239
C	-2.538250	1.558826	0.283302
C	-2.693469	0.095638	-0.059570
C	-2.944725	1.815835	1.667641
C	-1.830468	-0.834240	0.503707
C	-3.685627	-0.313344	-0.936947
C	-1.963173	-2.172791	0.171271
C	-3.823382	-1.657940	-1.242915
C	-2.956725	-2.592675	-0.700103
C	0.169519	-3.163623	0.369181
C	0.708543	-2.456808	-0.698855
C	0.971453	-4.011478	1.126325
C	2.053601	-2.614139	-1.005723
C	2.308030	-4.161636	0.801908
C	2.858151	-3.466463	-0.267280
H	1.137786	1.842989	1.037238
H	1.186342	2.248777	-2.027022
H	1.326299	4.980285	1.310912
H	0.080333	5.186267	0.085443
H	-0.055895	3.901071	1.285221
H	3.254141	4.696192	-0.337659
H	3.019905	3.693466	-1.765556
H	2.062934	5.148895	-1.556154
H	3.558268	1.760616	-0.898914
H	1.780282	0.257676	2.087351
H	2.479310	-1.278707	1.592277
H	3.351724	-0.237695	2.700799
H	5.441213	-0.089782	1.182659
H	4.662737	-1.279662	0.160728
H	5.217439	0.247735	-0.533729
H	-3.174755	2.159546	-0.375098
H	-1.053668	-0.528004	1.194534
H	-4.344893	0.416334	-1.388817
H	-4.598342	-1.978409	-1.925732
H	-3.046308	-3.642955	-0.943674
H	0.098634	-1.793331	-1.297151
H	0.536920	-4.552990	1.956339
H	2.469565	-2.057084	-1.834584
H	2.924581	-4.827731	1.390979
H	3.902330	-3.590678	-0.520887

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	1.416502
O1	C11	1.351187
O2	C11	1.199160
O3	C20	1.364727
O3	C23	1.362563
N4	C17	1.148338
C5	C6	1.496904
C5	C9	1.511230
C5	C7	1.519121
C5	C8	1.510277
C6	C10	1.472915
C6	H29	1.083108
C6	C7	1.520992
C7	C11	1.474101
C7	H30	1.084176
C8	H33	1.087092
C8	H32	1.091814
C8	H31	1.091292
C9	H35	1.088902
C9	H36	1.091086
C9	H34	1.091239
C10	C12	1.335848
C10	H37	1.085676
C12	C14	1.499420
C12	C13	1.498380
C13	H38	1.087774
C13	H39	1.092769
C13	H40	1.092636
C14	H41	1.093040
C14	H43	1.089566
C14	H42	1.092138
C15	C16	1.510819
C15	C17	1.465493
C15	H44	1.095214
C16	C18	1.388065
C16	C19	1.386158
C18	H45	1.083716
C18	C20	1.385584
C19	C21	1.385832
C19	H46	1.082242
C20	C22	1.386629
C21	H47	1.081435
C21	C22	1.385449
C22	H48	1.081869
C23	C25	1.391123
C23	C24	1.389545
C24	H49	1.081734
C24	C26	1.388561
C25	C27	1.383558
C25	H50	1.082117
C26	H51	1.081826
C26	C28	1.385300
C27	H52	1.082045
C27	C28	1.388907
C28	H53	1.081691

Total SCF energy

	Value	Units
Total Energy	-1210.08001274	Eh
Nuclear Repulsion	2608.73104184	Eh
Electronic Energy	-3818.81105458	Eh
One Electron Energy	-6828.09467339	Eh
Two Electron Energy	3009.28361881	Eh
Potential Energy	-2414.85863417	Eh
Kinetic Energy	1204.77862143	Eh
Virial Ratio	2.00440030
Dispersion correction	-0.030670284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.56654	-28.53350	1.03304
y	9.49199	-9.74434	-0.25235
z	-0.93892	0.08325	-0.85567
μ [Debye]			3.46936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08001274	Eh
Final Single Point Energy	-1210.11068302
Nuclear Repulsion	2608.73104184	Eh
Dispersion correction	-0.030670284	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License