Phenothrin_RS_CONF324_water

Title:	Phenothrin_RS_CONF324_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405809
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_CONF324_water
O	-1.828772	1.190566	-0.072539
O	-3.537448	1.889737	1.170947
O	2.957578	0.140593	-1.480622
C	-3.471937	-1.140125	-1.032670
C	-2.952857	-1.582719	0.290267
C	-3.689064	-0.240623	0.170608
C	-4.732968	-1.809363	-1.531372
C	-2.534423	-0.781507	-2.160837
C	-1.507433	-1.665028	0.608770
C	-3.027057	1.039981	0.467989
C	-1.027670	-1.623978	1.854137
C	0.434119	-1.766024	2.136793
C	-1.926561	-1.432156	3.043521
C	-1.077239	2.365506	0.251218
C	0.166806	2.351039	-0.586442
C	0.997845	1.233736	-0.594474
C	0.496223	3.460870	-1.354986
C	2.144848	1.239912	-1.374603
C	1.651931	3.457280	-2.124083
C	2.483174	2.349740	-2.137950
C	3.276743	-0.592161	-0.365216
C	3.361965	-1.968967	-0.519002
C	3.570084	0.006016	0.853871
C	3.751277	-2.752866	0.557466
C	3.947389	-0.792100	1.924036
C	4.039894	-2.170598	1.783796
H	-3.562904	-2.321621	0.805252
H	-4.697649	-0.247856	0.566829
H	-5.411049	-2.065299	-0.716690
H	-4.489739	-2.731401	-2.062810
H	-5.271725	-1.159731	-2.223499
H	-2.388996	-1.660739	-2.791583
H	-1.550231	-0.449494	-1.844629
H	-2.965936	-0.000069	-2.788001
H	-0.814522	-1.800390	-0.216358
H	0.822020	-0.877366	2.640687
H	1.014443	-1.924856	1.228340
H	0.623160	-2.606389	2.810106
H	-1.354099	-1.283492	3.958557
H	-2.571627	-2.299621	3.203493
H	-2.584980	-0.569854	2.922945
H	-0.831601	2.354430	1.315787
H	-1.659835	3.264590	0.046743
H	0.745712	0.362417	-0.000615
H	-0.153071	4.326987	-1.357412
H	1.906974	4.323312	-2.720056
H	3.382771	2.338617	-2.739805
H	3.130834	-2.420216	-1.475516
H	3.513312	1.080767	0.972297
H	3.818676	-3.825887	0.435097
H	4.176142	-0.326770	2.873592
H	4.336448	-2.784622	2.623045

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	1.431819
O1	C10	1.323153
O2	C10	1.215210
O3	C18	1.371230
O3	C21	1.372197
C4	C6	1.517935
C4	C8	1.510066
C4	C5	1.488454
C4	C7	1.512211
C5	C9	1.482386
C5	H27	1.087816
C5	C6	1.535429
C6	C10	1.471950
C6	H28	1.083645
C7	H30	1.091669
C7	H31	1.091476
C7	H29	1.090415
C8	H34	1.090955
C8	H33	1.085750
C8	H32	1.091805
C9	C11	1.335214
C9	H35	1.085949
C11	C13	1.503142
C11	C12	1.495626
C12	H36	1.092744
C12	H38	1.093298
C12	H37	1.089629
C13	H40	1.092793
C13	H39	1.089543
C13	H41	1.091613
C14	H42	1.092597
C14	H43	1.090679
C14	C15	1.499844
C15	C17	1.389568
C15	C16	1.392500
C16	H44	1.084175
C16	C18	1.387175
C17	H45	1.082473
C17	C19	1.388231
C18	C20	1.388842
C19	C20	1.384847
C19	H46	1.081777
C20	H47	1.082418
C21	C22	1.387987
C21	C23	1.389258
C22	C24	1.387388
C22	H48	1.082574
C23	H49	1.082745
C23	C25	1.387300
C24	C26	1.387884
C24	H50	1.082077
C25	H51	1.081904
C25	C26	1.388698
C26	H52	1.081346

Solvation input


CPCM Dielectric	-0.03022391Eh
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	-1117.85018624	Eh
Nuclear Repulsion	2353.66297492	Eh
Electronic Energy	-3471.51316116	Eh
One Electron Energy	-6196.53880055	Eh
Two Electron Energy	2725.02563939	Eh
Potential Energy	-2230.66088073	Eh
Kinetic Energy	1112.81069449	Eh
Virial Ratio	2.00452862
Dispersion correction	-0.029754970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.15427	12.85326	0.69900
y	-12.73558	11.98086	-0.75472
z	5.02975	-5.04479	-0.01504
μ [Debye]			2.61500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85018624	Eh
Final Single Point Energy	-1117.87994121
CPCM Dielectric	-0.03022391	Eh
Nuclear Repulsion	2353.66297492	Eh
Dispersion correction	-0.029754970	Eh

Report data

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