Phenothrin_RR_CONF37_gas

Title:	Phenothrin_RR_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461584
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF37_gas
O	0.168162	-2.455842	0.572458
O	0.662129	-2.365542	-1.604527
O	2.498781	2.035370	0.951599
C	-2.769371	-2.548169	-0.450357
C	-2.409088	-1.236794	0.173709
C	-1.536082	-1.807841	-0.932028
C	-3.907277	-2.625178	-1.441481
C	-2.647182	-3.801951	0.382333
C	-3.173941	0.007869	-0.040547
C	-0.138019	-2.240467	-0.717972
C	-3.016785	1.149500	0.633934
C	-3.888221	2.335878	0.351334
C	-1.991326	1.372359	1.702467
C	1.522870	-2.772900	0.860919
C	2.448310	-1.607633	0.637580
C	2.036710	-0.315325	0.933686
C	3.729616	-1.819947	0.144905
C	2.886952	0.752201	0.687206
C	4.588481	-0.751159	-0.052334
C	4.167201	0.544710	0.200082
C	1.437808	2.578334	0.293416
C	1.001763	3.812695	0.764573
C	0.814541	1.987803	-0.800315
C	-0.052259	4.455020	0.138328
C	-0.249680	2.639959	-1.407289
C	-0.686455	3.873253	-0.951318
H	-1.975177	-1.336642	1.161645
H	-1.648294	-1.350283	-1.908476
H	-3.947734	-1.767456	-2.111680
H	-4.866540	-2.688854	-0.924339
H	-3.805874	-3.515091	-2.064591
H	-1.882576	-3.730051	1.151666
H	-2.415605	-4.665590	-0.244119
H	-3.596707	-4.003497	0.881513
H	-3.938355	-0.016299	-0.810636
H	-4.454200	2.625749	1.240523
H	-4.601180	2.142549	-0.449521
H	-3.284436	3.201540	0.069786
H	-2.466071	1.650673	2.646814
H	-1.333753	2.199479	1.426107
H	-1.361726	0.504903	1.889001
H	1.854297	-3.634293	0.276251
H	1.518440	-3.063854	1.912642
H	1.044723	-0.126070	1.326537
H	4.052050	-2.823424	-0.102777
H	5.583777	-0.923713	-0.439466
H	4.816553	1.390506	0.017876
H	1.498995	4.261833	1.614462
H	1.143675	1.033014	-1.188099
H	-0.379977	5.418020	0.507726
H	-0.735573	2.171159	-2.252469
H	-1.510045	4.376764	-1.439225

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	C14	1.420904
O1	C10	1.343630
O2	C10	1.200775
O3	C21	1.361499
O3	C18	1.366420
C4	C5	1.496318
C4	C8	1.510057
C4	C6	1.516936
C4	C7	1.510989
C5	H27	1.083636
C5	C6	1.520161
C5	C9	1.476513
C6	H28	1.084159
C6	C10	1.479042
C7	H31	1.091098
C7	H29	1.089261
C7	H30	1.091639
C8	H34	1.091512
C8	H33	1.091761
C8	H32	1.087044
C9	H35	1.085334
C9	C11	1.335269
C11	C13	1.497663
C11	C12	1.498918
C12	H38	1.092335
C12	H37	1.089521
C12	H36	1.093167
C13	H40	1.092202
C13	H41	1.087966
C13	H39	1.092993
C14	H42	1.092556
C14	C15	1.504715
C14	H43	1.091236
C15	C16	1.388219
C15	C17	1.389083
C16	H44	1.083599
C16	C18	1.386822
C17	H45	1.082717
C17	C19	1.385229
C18	C20	1.385417
C19	H46	1.081786
C19	C20	1.385809
C20	H47	1.081771
C21	C22	1.391320
C21	C23	1.390481
C22	H48	1.082255
C22	C24	1.384098
C23	H49	1.081817
C23	C25	1.387909
C24	C26	1.388519
C24	H50	1.082231
C25	C26	1.385531
C25	H51	1.081755
C26	H52	1.081609

Total SCF energy

	Value	Units
Total Energy	-1117.84420286	Eh
Nuclear Repulsion	2373.91147589	Eh
Electronic Energy	-3491.75567875	Eh
One Electron Energy	-6236.39280118	Eh
Two Electron Energy	2744.63712243	Eh
Potential Energy	-2230.70655807	Eh
Kinetic Energy	1112.86235521	Eh
Virial Ratio	2.00447661
Dispersion correction	-0.030018320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.29592	24.79920	-0.49672
y	-2.58464	2.39460	-0.19005
z	1.05645	-0.59097	0.46548
μ [Debye]			1.79647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84420286	Eh
Final Single Point Energy	-1117.87422118
Nuclear Repulsion	2373.91147589	Eh
Dispersion correction	-0.030018320	Eh

Report data

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