Cyphenothrin_RR_CONF36_gas

Title:	Cyphenothrin_RR_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420740
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_CONF36_gas
O	-0.936600	1.123711	0.908222
O	-0.512924	2.251547	-0.985444
O	-1.643928	-3.238740	-1.530869
N	-3.512714	1.762030	2.889729
C	2.309895	0.867828	-0.436252
C	2.375251	2.346989	-0.263387
C	1.285804	1.573786	0.444907
C	1.899124	0.300664	-1.772844
C	3.297690	-0.002508	0.302303
C	3.456797	2.997307	0.521841
C	-0.113150	1.716477	0.010883
C	3.307855	4.077868	1.289304
C	2.000283	4.785135	1.472744
C	4.464558	4.669806	2.035714
C	-2.322783	1.143451	0.645101
C	-2.828601	-0.182212	0.103990
C	-2.978744	1.483862	1.911747
C	-1.945214	-1.110620	-0.426008
C	-4.195107	-0.429962	0.093578
C	-2.438423	-2.297373	-0.956400
C	-4.672199	-1.613071	-0.445784
C	-3.801941	-2.554502	-0.966285
C	-0.327146	-3.360190	-1.192255
C	0.588984	-3.471545	-2.227704
C	0.089969	-3.441050	0.130957
C	1.930091	-3.672085	-1.936930
C	1.435163	-3.629141	0.407497
C	2.360199	-3.745886	-0.620941
H	2.015743	2.914073	-1.119048
H	1.410861	1.412207	1.509476
H	1.437583	-0.682370	-1.657133
H	1.207244	0.942720	-2.313565
H	2.782922	0.169170	-2.399908
H	3.556313	0.398427	1.282160
H	2.886940	-1.003097	0.444232
H	4.221985	-0.103691	-0.270548
H	4.447869	2.561609	0.432967
H	2.095748	5.840868	1.206946
H	1.198030	4.364681	0.870348
H	1.686657	4.757812	2.519830
H	5.388418	4.117947	1.867227
H	4.633525	5.707992	1.739874
H	4.270650	4.681054	3.111130
H	-2.559447	1.932834	-0.077889
H	-0.880141	-0.925862	-0.426323
H	-4.889003	0.287867	0.512444
H	-5.735790	-1.809320	-0.450754
H	-4.167853	-3.483496	-1.382545
H	0.245445	-3.410128	-3.251904
H	-0.627378	-3.365269	0.938144
H	2.641324	-3.764253	-2.746960
H	1.758965	-3.694755	1.437887
H	3.407154	-3.898855	-0.396719

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	1.411073
O1	C11	1.354496
O2	C11	1.199494
O3	C20	1.359194
O3	C23	1.365036
N4	C17	1.148456
C5	C6	1.490661
C5	C8	1.508935
C5	C9	1.509532
C5	C7	1.524329
C6	H29	1.087652
C6	C10	1.486351
C6	C7	1.512091
C7	H30	1.083999
C7	C11	1.471669
C8	H31	1.092138
C8	H33	1.091604
C8	H32	1.087802
C9	H34	1.089841
C9	H36	1.092116
C9	H35	1.090889
C10	C12	1.333715
C10	H37	1.086257
C12	C13	1.497872
C12	C14	1.498493
C13	H40	1.093388
C13	H38	1.092856
C13	H39	1.087783
C14	H42	1.092658
C14	H41	1.089244
C14	H43	1.092816
C15	C17	1.466478
C15	H44	1.096289
C15	C16	1.518564
C16	C19	1.388822
C16	C18	1.386799
C18	C20	1.390307
C18	H45	1.080979
C19	H46	1.082691
C19	C21	1.385018
C20	C22	1.387586
C21	H47	1.081556
C21	C22	1.383677
C22	H48	1.081755
C23	C24	1.387029
C23	C25	1.389753
C24	H49	1.082024
C24	C26	1.386843
C25	H50	1.082534
C25	C27	1.386146
C26	C28	1.386458
C26	H51	1.081895
C27	H52	1.082061
C27	C28	1.388166
C28	H53	1.081568

Total SCF energy

	Value	Units
Total Energy	-1210.08197263	Eh
Nuclear Repulsion	2556.02982782	Eh
Electronic Energy	-3766.11180045	Eh
One Electron Energy	-6722.69699212	Eh
Two Electron Energy	2956.58519166	Eh
Potential Energy	-2414.83798684	Eh
Kinetic Energy	1204.75601421	Eh
Virial Ratio	2.00442078
Dispersion correction	-0.029205563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.60165	-29.28070	1.32095
y	13.20260	-13.82546	-0.62285
z	1.68513	-2.26441	-0.57928
μ [Debye]			3.99347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08197263	Eh
Final Single Point Energy	-1210.11117819
Nuclear Repulsion	2556.02982782	Eh
Dispersion correction	-0.029205563	Eh

Report data

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