Phenothrin_RS_CONF37_water

Title:	Phenothrin_RS_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409935
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_CONF37_water
O	-2.415993	1.712024	-1.327327
O	-2.306393	-0.511663	-1.523918
O	2.533881	-0.742771	-0.626263
C	-4.862912	-0.605368	0.239920
C	-3.730846	-0.486408	1.199114
C	-3.842090	0.493464	0.020467
C	-6.210538	-0.108084	0.709937
C	-4.977047	-1.783371	-0.695643
C	-2.634555	-1.483332	1.281995
C	-2.800822	0.468718	-1.015558
C	-1.396620	-1.213628	1.705206
C	-0.348203	-2.280019	1.788261
C	-0.947480	0.153222	2.118270
C	-1.257526	1.870631	-2.161095
C	-0.007758	1.739463	-1.337803
C	0.749826	0.576394	-1.373266
C	0.377386	2.784771	-0.501172
C	1.878981	0.457024	-0.571743
C	1.507607	2.656949	0.289375
C	2.265566	1.493394	0.267048
C	3.859897	-0.803450	-0.264621
C	4.216111	-1.633942	0.785494
C	4.819261	-0.091743	-0.972726
C	5.557148	-1.761092	1.124728
C	6.153877	-0.220773	-0.618376
C	6.527517	-1.054655	0.428623
H	-3.973843	-0.002463	2.141275
H	-4.170574	1.490933	0.287011
H	-6.829077	0.203587	-0.133621
H	-6.117086	0.741310	1.387524
H	-6.744971	-0.898637	1.240035
H	-4.027228	-2.233638	-0.967835
H	-5.484738	-1.491914	-1.616562
H	-5.581948	-2.559594	-0.223094
H	-2.870642	-2.503868	0.995250
H	-0.732104	-3.258211	1.499484
H	0.053974	-2.359546	2.801464
H	0.499502	-2.043261	1.139081
H	-0.025661	0.428784	1.600706
H	-0.713323	0.173713	3.186181
H	-1.686576	0.928335	1.925215
H	-1.345556	2.876272	-2.568719
H	-1.271717	1.166762	-2.993377
H	0.468892	-0.242935	-2.023338
H	-0.202509	3.698868	-0.474506
H	1.807969	3.468757	0.938596
H	3.138272	1.407629	0.901158
H	3.453848	-2.179187	1.327882
H	4.528993	0.551506	-1.794204
H	5.839697	-2.411103	1.942248
H	6.905325	0.329829	-1.168762
H	7.570538	-1.154644	0.697556

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	1.338321
O1	C14	1.436096
O2	C10	1.209974
O3	C21	1.375785
O3	C18	1.367982
C4	C7	1.511391
C4	C8	1.508640
C4	C5	1.488549
C4	C6	1.515806
C5	H27	1.086700
C5	C9	1.484109
C5	C6	1.536793
C6	H28	1.083463
C6	C10	1.469081
C7	H31	1.091603
C7	H30	1.090563
C7	H29	1.091476
C8	H33	1.091233
C8	H34	1.091664
C8	H32	1.085811
C9	C11	1.335788
C9	H35	1.086026
C11	C12	1.497754
C11	C13	1.496873
C12	H38	1.093660
C12	H37	1.093001
C12	H36	1.089785
C13	H41	1.088271
C13	H40	1.093473
C13	H39	1.092500
C14	H42	1.088678
C14	H43	1.090104
C14	C15	1.502310
C15	C17	1.393182
C15	C16	1.388496
C16	C18	1.389849
C16	H44	1.082967
C17	H45	1.082849
C17	C19	1.385172
C18	C20	1.388193
C19	H46	1.082006
C19	C20	1.388834
C20	H47	1.082158
C21	C23	1.388639
C21	C22	1.385405
C22	H48	1.082830
C22	C24	1.389110
C23	H49	1.082982
C23	C25	1.386871
C24	H50	1.081983
C24	C26	1.387527
C25	C26	1.389666
C25	H51	1.082017
C26	H52	1.081765

Solvation input


CPCM Dielectric	-0.03040697Eh
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	-1117.85276800	Eh
Nuclear Repulsion	2309.05426924	Eh
Electronic Energy	-3426.90703724	Eh
One Electron Energy	-6108.71430459	Eh
Two Electron Energy	2681.80726735	Eh
Potential Energy	-2230.66292299	Eh
Kinetic Energy	1112.81015499	Eh
Virial Ratio	2.00453142
Dispersion correction	-0.028434296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.88923	17.28867	0.39945
y	-4.90391	6.16258	1.25866
z	10.49851	-9.60208	0.89642
μ [Debye]			4.05683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.852768	Eh
Final Single Point Energy	-1117.8812023
CPCM Dielectric	-0.03040697	Eh
Nuclear Repulsion	2309.05426924	Eh
Dispersion correction	-0.028434296	Eh

Report data

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