Phenothrin_RS_CONF65_water

Title:	Phenothrin_RS_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416730
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_RS_CONF65_water
O	-1.726129	1.045497	-0.509681
O	-3.868553	1.608044	-0.300416
O	3.250008	0.796101	0.054679
C	-2.597861	-1.859961	-0.725234
C	-2.408996	-1.608486	0.729537
C	-3.299653	-0.669157	-0.093901
C	-3.526863	-2.986085	-1.116756
C	-1.455709	-1.692049	-1.697128
C	-1.117018	-1.187834	1.322486
C	-3.002484	0.755718	-0.312835
C	-1.019035	-0.517462	2.473778
C	0.307315	-0.162156	3.068318
C	-2.231651	-0.079357	3.245550
C	-1.361012	2.415882	-0.656529
C	0.126747	2.504196	-0.836486
C	0.988869	1.554725	-0.301264
C	0.650030	3.601047	-1.516304
C	2.360115	1.696858	-0.475875
C	2.021241	3.745672	-1.654664
C	2.888097	2.788522	-1.147010
C	2.976933	-0.548148	-0.004230
C	3.365193	-1.318390	1.083258
C	2.387795	-1.137935	-1.116011
C	3.153830	-2.689856	1.059482
C	2.173797	-2.509181	-1.121157
C	2.550262	-3.290688	-0.036683
H	-3.011413	-2.233278	1.385133
H	-4.361906	-0.811274	0.066202
H	-3.957244	-2.812476	-2.104715
H	-4.349077	-3.100994	-0.409719
H	-2.984355	-3.932700	-1.152836
H	-1.826832	-1.381854	-2.675517
H	-0.955727	-2.653659	-1.829270
H	-0.700534	-0.976692	-1.384504
H	-0.205908	-1.483502	0.807764
H	0.428758	0.923173	3.125593
H	1.139186	-0.565544	2.491300
H	0.392770	-0.535611	4.092153
H	-2.682822	-0.916857	3.784778
H	-3.008221	0.334816	2.599841
H	-1.978708	0.678465	3.987532
H	-1.666476	2.977649	0.230586
H	-1.868270	2.856458	-1.517316
H	0.601739	0.706629	0.249775
H	-0.016693	4.342610	-1.939097
H	2.421821	4.601473	-2.181918
H	3.958757	2.887780	-1.270883
H	3.827452	-0.847495	1.941531
H	2.097489	-0.544136	-1.973448
H	3.456157	-3.287097	1.909755
H	1.711676	-2.966317	-1.986351
H	2.379912	-4.358820	-0.049128

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	1.425773
O1	C10	1.323557
O2	C10	1.215191
O3	C18	1.372866
O3	C21	1.372970
C4	C7	1.511453
C4	C5	1.488378
C4	C8	1.509067
C4	C6	1.519575
C5	C9	1.482479
C5	H27	1.087694
C5	C6	1.534164
C6	H28	1.083610
C6	C10	1.471907
C7	H30	1.090478
C7	H29	1.091527
C7	H31	1.091649
C8	H34	1.086167
C8	H33	1.091850
C8	H32	1.091420
C9	H35	1.087419
C9	C11	1.335842
C11	C13	1.502666
C11	C12	1.496304
C12	H38	1.093165
C12	H36	1.093603
C12	H37	1.089808
C13	H39	1.093494
C13	H41	1.090326
C13	H40	1.091577
C14	H43	1.091958
C14	H42	1.093555
C14	C15	1.501203
C15	C17	1.392501
C15	C16	1.389681
C16	C18	1.389607
C16	H44	1.082950
C17	H45	1.083139
C17	C19	1.385741
C18	C20	1.385972
C19	H46	1.082061
C19	C20	1.387547
C20	H47	1.082363
C21	C22	1.388038
C21	C23	1.389600
C22	H48	1.082616
C22	C24	1.387861
C23	C25	1.387853
C23	H49	1.082623
C24	H50	1.082156
C24	C26	1.388118
C25	H51	1.082169
C25	C26	1.388727
C26	H52	1.081702

Solvation input


CPCM Dielectric	-0.02972235Eh
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	-1117.85037116	Eh
Nuclear Repulsion	2402.37062185	Eh
Electronic Energy	-3520.22099301	Eh
One Electron Energy	-6293.79948999	Eh
Two Electron Energy	2773.57849699	Eh
Potential Energy	-2230.64165112	Eh
Kinetic Energy	1112.79127996	Eh
Virial Ratio	2.00454631
Dispersion correction	-0.031742495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.39468	10.96464	0.56996
y	-12.49096	11.54356	-0.94740
z	6.06742	-6.10726	-0.03983
μ [Debye]			2.81212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85037116	Eh
Final Single Point Energy	-1117.88211365
CPCM Dielectric	-0.02972235	Eh
Nuclear Repulsion	2402.37062185	Eh
Dispersion correction	-0.031742495	Eh

Report data

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