Phenothrin_RS_CONF28_water

Title:	Phenothrin_RS_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462397
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_RS_CONF28_water
O	-2.194556	1.371743	-0.427351
O	-1.700506	1.633202	1.728827
O	2.774849	0.573548	-0.918956
C	-3.688648	-1.171665	0.267417
C	-2.268145	-1.628473	0.173827
C	-2.633360	-0.421607	1.056524
C	-4.610853	-2.011597	1.121558
C	-4.407756	-0.568314	-0.915105
C	-1.453096	-1.514821	-1.049727
C	-2.137592	0.945485	0.829900
C	-0.365899	-2.242503	-1.336067
C	0.365633	-2.037237	-2.628345
C	0.232670	-3.293091	-0.451899
C	-1.662089	2.661764	-0.721654
C	-0.165581	2.720411	-0.591542
C	0.617983	1.595307	-0.816021
C	0.447943	3.928378	-0.275201
C	1.994228	1.683885	-0.686513
C	1.828878	4.008242	-0.177518
C	2.614896	2.880267	-0.368127
C	2.846570	-0.410795	0.029073
C	2.132791	-0.396647	1.222081
C	3.710068	-1.463213	-0.262195
C	2.300687	-1.443517	2.122115
C	3.865338	-2.496352	0.647380
C	3.163516	-2.493205	1.847187
H	-2.039829	-2.494561	0.784305
H	-2.623397	-0.646950	2.116507
H	-4.092184	-2.447708	1.976029
H	-5.032946	-2.829704	0.535066
H	-5.440392	-1.413491	1.503833
H	-3.766270	-0.073149	-1.637139
H	-5.153034	0.155694	-0.581466
H	-4.939465	-1.359827	-1.446449
H	-1.772249	-0.795492	-1.795077
H	0.434843	-2.970231	-3.193763
H	1.393844	-1.713071	-2.444855
H	-0.114773	-1.292696	-3.262601
H	-0.227862	-3.365307	0.530935
H	1.298549	-3.103756	-0.306288
H	0.160366	-4.275737	-0.926292
H	-2.134089	3.426215	-0.101265
H	-1.959500	2.849047	-1.753565
H	0.172508	0.641081	-1.073467
H	-0.157208	4.809205	-0.099037
H	2.297909	4.951802	0.068136
H	3.691900	2.930349	-0.273802
H	1.450149	0.407068	1.466095
H	4.258858	-1.464277	-1.195621
H	1.744601	-1.428066	3.050487
H	4.540736	-3.309018	0.413774
H	3.286404	-3.301054	2.555914

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	C10	1.328767
O1	C14	1.426285
O2	C10	1.213288
O3	C18	1.377043
O3	C21	1.368515
C4	C7	1.511789
C4	C5	1.495079
C4	C6	1.516216
C4	C8	1.509804
C5	C9	1.474553
C5	H27	1.083937
C5	C6	1.539176
C6	H28	1.083717
C6	C10	1.471763
C7	H29	1.090565
C7	H31	1.091787
C7	H30	1.091528
C8	H32	1.085369
C8	H33	1.091303
C8	H34	1.091574
C9	C11	1.339220
C9	H35	1.083900
C11	C12	1.499085
C11	C13	1.497923
C12	H36	1.093145
C12	H37	1.093604
C12	H38	1.089684
C13	H41	1.093558
C13	H40	1.092313
C13	H39	1.087781
C14	H43	1.090123
C14	C15	1.503298
C14	H42	1.091811
C15	C16	1.389324
C15	C17	1.391283
C16	C18	1.385160
C16	H44	1.084100
C17	C19	1.386687
C17	H45	1.083096
C18	C20	1.384893
C19	H46	1.081962
C19	C20	1.387978
C20	H47	1.082286
C21	C22	1.390305
C21	C23	1.392138
C22	H48	1.082359
C22	C24	1.390751
C23	C25	1.385212
C23	H49	1.082800
C24	H50	1.082287
C24	C26	1.386328
C25	H51	1.082202
C25	C26	1.390000
C26	H52	1.081673

Solvation input


CPCM Dielectric	-0.03093242Eh
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	-1117.85201438	Eh
Nuclear Repulsion	2400.94852389	Eh
Electronic Energy	-3518.80053827	Eh
One Electron Energy	-6291.80365266	Eh
Two Electron Energy	2773.00311439	Eh
Potential Energy	-2230.65078660	Eh
Kinetic Energy	1112.79877222	Eh
Virial Ratio	2.00454102
Dispersion correction	-0.030956162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.82929	13.08856	-0.74072
y	-17.00552	16.43438	-0.57114
z	-4.03190	3.28783	-0.74407
μ [Debye]			3.03796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85201438	Eh
Final Single Point Energy	-1117.88297054
CPCM Dielectric	-0.03093242	Eh
Nuclear Repulsion	2400.94852389	Eh
Dispersion correction	-0.030956162	Eh

Report data

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