Phenothrin_RS_CONF16_water

Title:	Phenothrin_RS_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462355
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_CONF16_water
O	-1.994481	1.508007	-1.227812
O	-1.656003	-0.672823	-1.620497
O	2.832020	1.194011	0.953957
C	-4.287642	-1.130944	-0.031125
C	-3.208258	-1.088314	0.991316
C	-3.319402	0.037408	-0.045430
C	-5.682949	-0.773612	0.425557
C	-4.285799	-2.173952	-1.120597
C	-2.064724	-2.032843	0.989462
C	-2.253891	0.206902	-1.043496
C	-0.873803	-1.773487	1.535245
C	0.235306	-2.778215	1.500943
C	-0.547812	-0.472236	2.203737
C	-0.956666	1.904035	-2.132254
C	0.249060	2.386479	-1.376381
C	0.982579	1.510528	-0.578082
C	0.636222	3.717642	-1.474377
C	2.100982	1.975675	0.098527
C	1.754009	4.171910	-0.788444
C	2.494299	3.304310	-0.004127
C	3.181871	-0.095786	0.660933
C	3.296547	-0.590500	-0.632324
C	3.489562	-0.898344	1.753808
C	3.706528	-1.904707	-0.818244
C	3.911459	-2.202554	1.550262
C	4.015204	-2.716338	0.264069
H	-3.515341	-0.751654	1.977866
H	-3.717306	0.971481	0.332529
H	-5.673112	-0.013915	1.207970
H	-6.191686	-1.653863	0.822825
H	-6.280445	-0.391412	-0.404108
H	-4.839628	-3.050648	-0.779717
H	-3.296916	-2.509838	-1.417510
H	-4.790561	-1.795894	-2.011195
H	-2.222040	-3.002643	0.527139
H	1.061201	-2.412875	0.884662
H	-0.089090	-3.736157	1.094873
H	0.647538	-2.951939	2.498046
H	0.465806	-0.148637	1.960151
H	-0.580927	-0.578696	3.291895
H	-1.230779	0.331724	1.931786
H	-1.371377	2.713520	-2.731735
H	-0.696189	1.088818	-2.806788
H	0.685523	0.471883	-0.493686
H	0.062567	4.400902	-2.087825
H	2.052514	5.208811	-0.865853
H	3.367495	3.650535	0.533859
H	3.079136	0.029771	-1.491817
H	3.399995	-0.497517	2.755679
H	3.792333	-2.289364	-1.826104
H	4.151178	-2.821584	2.404832
H	4.336280	-3.737231	0.106848

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	1.339455
O1	C14	1.432450
O2	C10	1.210089
O3	C21	1.368150
O3	C18	1.370101
C4	C8	1.508250
C4	C7	1.511002
C4	C5	1.487371
C4	C6	1.517478
C5	C9	1.483175
C5	H27	1.086702
C5	C6	1.534420
C6	H28	1.083362
C6	C10	1.469754
C7	H30	1.091548
C7	H29	1.090599
C7	H31	1.091523
C8	H33	1.085756
C8	H34	1.091273
C8	H32	1.091568
C9	H35	1.085819
C9	C11	1.335454
C11	C13	1.498801
C11	C12	1.496923
C12	H38	1.092854
C12	H36	1.093333
C12	H37	1.089853
C13	H41	1.089382
C13	H40	1.093855
C13	H39	1.091546
C14	H42	1.089325
C14	H43	1.089689
C14	C15	1.502622
C15	C17	1.389781
C15	C16	1.393780
C16	H44	1.083581
C16	C18	1.387439
C17	H45	1.082702
C17	C19	1.387916
C18	C20	1.389427
C19	H46	1.081786
C19	C20	1.384165
C20	H47	1.082484
C21	C22	1.389391
C21	C23	1.390377
C22	C24	1.389169
C22	H48	1.082004
C23	C25	1.385782
C23	H49	1.082788
C24	H50	1.082176
C24	C26	1.387598
C25	H51	1.082106
C25	C26	1.388895
C26	H52	1.081680

Solvation input


CPCM Dielectric	-0.02927861Eh
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	-1117.85214980	Eh
Nuclear Repulsion	2348.06702943	Eh
Electronic Energy	-3465.91917923	Eh
One Electron Energy	-6186.27532272	Eh
Two Electron Energy	2720.35614349	Eh
Potential Energy	-2230.65154441	Eh
Kinetic Energy	1112.79939460	Eh
Virial Ratio	2.00454058
Dispersion correction	-0.029336342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.34961	15.88762	-0.46199
y	-12.74308	13.37629	0.63321
z	5.16906	-5.02112	0.14793
μ [Debye]			2.02750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8521498	Eh
Final Single Point Energy	-1117.88148614
CPCM Dielectric	-0.02927861	Eh
Nuclear Repulsion	2348.06702943	Eh
Dispersion correction	-0.029336342	Eh

Report data

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