Cyphenothrin_RR_CONF77_gas

Title:	Cyphenothrin_RR_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420626
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_CONF77_gas
O	-0.840020	1.001510	1.029147
O	-0.599121	2.438980	-0.676571
O	-1.732311	-3.622346	-0.700507
N	-3.280676	1.175747	3.276555
C	2.319103	1.249874	-0.684683
C	2.330453	2.587283	-0.031804
C	1.327797	1.544790	0.432629
C	1.848101	1.148150	-2.114782
C	3.387352	0.239212	-0.339421
C	3.417307	3.028352	0.877963
C	-0.104565	1.740089	0.164021
C	3.295523	3.975378	1.809624
C	2.014652	4.703653	2.078905
C	4.455887	4.381537	2.666628
C	-2.242392	1.014404	0.882181
C	-2.753657	-0.227242	0.179387
C	-2.806347	1.103207	2.232881
C	-1.953161	-1.349804	0.047631
C	-4.057667	-0.233947	-0.299099
C	-2.464594	-2.480456	-0.579211
C	-4.559838	-1.373355	-0.903703
C	-3.766414	-2.499918	-1.054393
C	-0.411935	-3.542522	-1.040406
C	0.477189	-4.359043	-0.357653
C	0.031491	-2.719821	-2.069084
C	1.818057	-4.355372	-0.711318
C	1.375004	-2.724538	-2.409866
C	2.274370	-3.536273	-1.733151
H	1.878950	3.374633	-0.630229
H	1.544738	1.059764	1.377039
H	1.122660	1.913176	-2.379783
H	2.702489	1.254902	-2.785816
H	1.396805	0.173179	-2.305191
H	3.684190	0.281183	0.708337
H	3.030184	-0.772288	-0.540876
H	4.281028	0.402995	-0.945236
H	4.386326	2.555841	0.748168
H	2.146172	5.779812	1.941676
H	1.196306	4.384013	1.436942
H	1.699809	4.560729	3.115591
H	4.683640	5.442994	2.542187
H	4.231123	4.234406	3.725795
H	5.356998	3.816018	2.432840
H	-2.563324	1.901172	0.324699
H	-0.942317	-1.356764	0.433024
H	-4.682542	0.644400	-0.194182
H	-5.575675	-1.382353	-1.274876
H	-4.148592	-3.391080	-1.534051
H	0.113796	-4.994444	0.439145
H	-0.665297	-2.089685	-2.607199
H	2.509417	-4.994928	-0.178770
H	1.718617	-2.093137	-3.218798
H	3.320689	-3.535598	-2.007014

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	1.410111
O1	C11	1.354561
O2	C11	1.199845
O3	C20	1.361934
O3	C23	1.365758
N4	C17	1.148697
C5	C9	1.510563
C5	C8	1.509097
C5	C6	1.488302
C5	C7	1.522514
C6	H29	1.087146
C6	C10	1.484409
C6	C7	1.519147
C7	C11	1.470358
C7	H30	1.083616
C8	H32	1.091632
C8	H33	1.091097
C8	H31	1.087086
C9	H35	1.091460
C9	H34	1.089803
C9	H36	1.092013
C10	C12	1.334047
C10	H37	1.085869
C12	C13	1.497841
C12	C14	1.498621
C13	H40	1.092827
C13	H38	1.092816
C13	H39	1.088107
C14	H41	1.092725
C14	H43	1.089252
C14	H42	1.092704
C15	C17	1.466398
C15	H44	1.095509
C15	C16	1.515584
C16	C19	1.389041
C16	C18	1.385027
C18	H45	1.081842
C18	C20	1.390276
C19	H46	1.083037
C19	C21	1.384187
C20	C22	1.385970
C21	C22	1.386136
C21	H47	1.081561
C22	H48	1.081805
C23	C25	1.389835
C23	C24	1.386867
C24	H49	1.081978
C24	C26	1.386730
C25	C27	1.386067
C25	H50	1.082660
C26	H51	1.081951
C26	C28	1.386826
C27	C28	1.387702
C27	H52	1.082177
C28	H53	1.081566

Total SCF energy

	Value	Units
Total Energy	-1210.08184342	Eh
Nuclear Repulsion	2533.77715205	Eh
Electronic Energy	-3743.85899548	Eh
One Electron Energy	-6678.21368392	Eh
Two Electron Energy	2934.35468845	Eh
Potential Energy	-2414.84656112	Eh
Kinetic Energy	1204.76471770	Eh
Virial Ratio	2.00441341
Dispersion correction	-0.027758943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.41464	-29.16664	1.24800
y	16.19895	-16.46906	-0.27011
z	-1.49313	0.46896	-1.02417
μ [Debye]			4.16063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08184342	Eh
Final Single Point Energy	-1210.10960237
Nuclear Repulsion	2533.77715205	Eh
Dispersion correction	-0.027758943	Eh

Report data

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