Phenothrin_RR_CONF352_water

Title:	Phenothrin_RR_CONF352_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417210
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF352_water
O	0.333055	-2.874174	0.197341
O	0.642402	-2.643160	-1.998780
O	2.110458	1.726223	1.448512
C	-2.655141	-2.641273	-0.257510
C	-2.114202	-1.256535	-0.070040
C	-1.498107	-2.180463	-1.121078
C	-3.957842	-2.843400	-0.997309
C	-2.472523	-3.645244	0.856569
C	-2.823730	-0.042077	-0.508814
C	-0.088751	-2.594196	-1.032891
C	-2.855025	1.134272	0.127994
C	-3.655120	2.277086	-0.420554
C	-2.158368	1.427194	1.422600
C	1.741073	-3.023997	0.398588
C	2.443803	-1.705220	0.248219
C	1.952676	-0.584790	0.914587
C	3.566128	-1.583233	-0.559673
C	2.588649	0.632784	0.760134
C	4.202549	-0.356119	-0.694887
C	3.712900	0.763892	-0.042380
C	1.328603	2.629242	0.780120
C	0.778607	2.388524	-0.473098
C	1.083672	3.828592	1.440299
C	-0.016581	3.364962	-1.061030
C	0.287169	4.789921	0.840034
C	-0.266369	4.566338	-0.414992
H	-1.511521	-1.145312	0.824546
H	-1.772935	-1.952111	-2.144822
H	-4.031722	-3.872784	-1.352787
H	-4.065118	-2.191869	-1.863236
H	-4.806344	-2.662247	-0.334932
H	-2.294643	-4.647062	0.461273
H	-3.387559	-3.688063	1.450372
H	-1.661891	-3.397491	1.536315
H	-3.379592	-0.123809	-1.437925
H	-4.178011	2.012592	-1.339032
H	-3.015259	3.138409	-0.628704
H	-4.398377	2.616082	0.305925
H	-2.877091	1.452215	2.245652
H	-1.691849	2.413588	1.394300
H	-1.388493	0.703600	1.682373
H	2.158356	-3.775399	-0.273186
H	1.832365	-3.399964	1.417044
H	1.076825	-0.652818	1.549677
H	3.943614	-2.448887	-1.089241
H	5.077547	-0.268475	-1.324787
H	4.196987	1.726051	-0.150733
H	0.951953	1.456896	-0.995246
H	1.517188	4.003403	2.416965
H	-0.445847	3.173998	-2.035979
H	0.102884	5.722341	1.357336
H	-0.885729	5.319801	-0.882253

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	1.430196
O1	C10	1.330330
O2	C10	1.212404
O3	C21	1.368754
O3	C18	1.377730
C4	C5	1.498419
C4	C8	1.510788
C4	C7	1.511684
C4	C6	1.515527
C5	H27	1.084380
C5	C6	1.529018
C5	C9	1.473384
C6	H28	1.084309
C6	C10	1.471474
C7	H31	1.091566
C7	H29	1.091538
C7	H30	1.088958
C8	H33	1.091662
C8	H32	1.091577
C8	H34	1.086536
C9	H35	1.085776
C9	C11	1.338021
C11	C13	1.499046
C11	C12	1.499027
C12	H37	1.092989
C12	H36	1.089483
C12	H38	1.093216
C13	H40	1.091519
C13	H41	1.088016
C13	H39	1.092979
C14	H43	1.089467
C14	C15	1.501870
C14	H42	1.090876
C15	C16	1.393060
C15	C17	1.388230
C16	H44	1.084012
C16	C18	1.382318
C17	C19	1.388929
C17	H45	1.082726
C18	C20	1.387501
C19	H46	1.081701
C19	C20	1.385621
C20	H47	1.082511
C21	C23	1.390780
C21	C22	1.389603
C22	C24	1.389755
C22	H48	1.081951
C23	H49	1.082761
C23	C25	1.385240
C24	C26	1.386746
C24	H50	1.082249
C25	C26	1.389778
C25	H51	1.082113
C26	H52	1.081502

Solvation input


CPCM Dielectric	-0.03187595Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85453298	Eh
Nuclear Repulsion	2359.90605182	Eh
Electronic Energy	-3477.76058480	Eh
One Electron Energy	-6209.41459116	Eh
Two Electron Energy	2731.65400636	Eh
Potential Energy	-2230.67161071	Eh
Kinetic Energy	1112.81707773	Eh
Virial Ratio	2.00452676
Dispersion correction	-0.029472127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.30357	23.60590	-0.69767
y	-0.72723	0.73604	0.00880
z	0.96023	-0.16684	0.79339
μ [Debye]			2.68552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85453298	Eh
Final Single Point Energy	-1117.88400511
CPCM Dielectric	-0.03187595	Eh
Nuclear Repulsion	2359.90605182	Eh
Dispersion correction	-0.029472127	Eh

Report data

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