Phenothrin_RS_CONF2_water

Title:	Phenothrin_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416814
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_CONF2_water
O	-2.024460	1.387879	-1.706618
O	-1.043280	-0.599556	-1.423327
O	3.276092	0.909230	0.234217
C	-3.707273	-1.584047	-0.199495
C	-3.114215	-0.761629	0.891967
C	-3.232139	-0.187774	-0.530189
C	-5.211293	-1.735857	-0.190152
C	-3.007365	-2.816805	-0.717598
C	-1.802539	-1.062473	1.517914
C	-1.995019	0.129232	-1.257404
C	-1.105774	-0.191197	2.254713
C	0.162816	-0.580413	2.948804
C	-1.524082	1.230989	2.461915
C	-0.829261	1.929083	-2.290857
C	0.178237	2.245974	-1.222665
C	1.291574	1.433644	-1.047898
C	-0.030704	3.326291	-0.370631
C	2.159273	1.669246	0.009676
C	0.864595	3.577158	0.658092
C	1.952542	2.741986	0.866317
C	3.296291	-0.439208	-0.017407
C	4.532991	-0.978980	-0.347393
C	2.179531	-1.257818	0.104241
C	4.651397	-2.345441	-0.553921
C	2.311721	-2.621693	-0.117254
C	3.542112	-3.173521	-0.446175
H	-3.832580	-0.301501	1.564006
H	-4.010707	0.556297	-0.651316
H	-5.707464	-0.846539	0.200416
H	-5.506346	-2.581552	0.433755
H	-5.592899	-1.915640	-1.196868
H	-3.340495	-3.684129	-0.144700
H	-1.924303	-2.780944	-0.652967
H	-3.271343	-2.995500	-1.761197
H	-1.415262	-2.070915	1.407506
H	0.069748	-0.438717	4.028909
H	0.996102	0.050525	2.628343
H	0.433976	-1.620193	2.767254
H	-2.393914	1.518825	1.874176
H	-0.706635	1.906898	2.200802
H	-1.750914	1.419144	3.514780
H	-1.160512	2.834703	-2.795903
H	-0.421725	1.252593	-3.043127
H	1.464445	0.613622	-1.732436
H	-0.890012	3.970159	-0.511658
H	0.707646	4.419785	1.318383
H	2.640886	2.923482	1.681976
H	5.396717	-0.331787	-0.432900
H	1.211717	-0.853526	0.367799
H	5.618042	-2.761311	-0.806028
H	1.438083	-3.254137	-0.026027
H	3.635952	-4.237837	-0.614843

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	1.336732
O1	C14	1.436223
O2	C10	1.210153
O3	C18	1.369426
O3	C21	1.371863
C4	C7	1.511691
C4	C8	1.509303
C4	C5	1.489758
C4	C6	1.511519
C5	H27	1.086003
C5	C9	1.484187
C5	C6	1.538097
C6	C10	1.469626
C6	H28	1.083735
C7	H30	1.091566
C7	H29	1.090695
C7	H31	1.091523
C8	H33	1.085581
C8	H34	1.091199
C8	H32	1.091530
C9	H35	1.085877
C9	C11	1.336965
C11	C13	1.496839
C11	C12	1.497522
C12	H36	1.093328
C12	H38	1.089785
C12	H37	1.093226
C13	H40	1.092361
C13	H39	1.088529
C13	H41	1.093334
C14	H43	1.090704
C14	H42	1.088552
C14	C15	1.502167
C15	C17	1.391655
C15	C16	1.389224
C16	H44	1.082087
C16	C18	1.388118
C17	C19	1.386638
C17	H45	1.082989
C18	C20	1.388288
C19	H46	1.081960
C19	C20	1.387263
C20	H47	1.082616
C21	C23	1.389990
C21	C22	1.389126
C22	C24	1.387043
C22	H48	1.082679
C23	H49	1.081471
C23	C25	1.388052
C24	H50	1.082085
C24	C26	1.388466
C25	H51	1.082382
C25	C26	1.388008
C26	H52	1.081676

Solvation input


CPCM Dielectric	-0.02830928Eh
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	-1117.85159788	Eh
Nuclear Repulsion	2395.39227764	Eh
Electronic Energy	-3513.24387553	Eh
One Electron Energy	-6281.30671981	Eh
Two Electron Energy	2768.06284428	Eh
Potential Energy	-2230.66465730	Eh
Kinetic Energy	1112.81305942	Eh
Virial Ratio	2.00452775
Dispersion correction	-0.030987897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.43136	16.29313	-1.13823
y	-8.64325	9.22058	0.57733
z	9.52122	-9.19619	0.32503
μ [Debye]			3.34757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85159788	Eh
Final Single Point Energy	-1117.88258578
CPCM Dielectric	-0.02830928	Eh
Nuclear Repulsion	2395.39227764	Eh
Dispersion correction	-0.030987897	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License