Phenothrin_RS_CONF203_water

Title:	Phenothrin_RS_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405852
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_CONF203_water
O	-1.375052	-1.733073	-0.185957
O	-2.587640	-1.101935	1.583780
O	3.142787	1.121563	-0.691780
C	-4.896934	-0.563659	-0.419382
C	-4.045435	0.655814	-0.487367
C	-3.406242	-0.732605	-0.639750
C	-5.737102	-0.882176	-1.634716
C	-5.565735	-0.975449	0.868819
C	-3.775260	1.511482	0.694714
C	-2.459429	-1.195548	0.383953
C	-2.675220	2.250349	0.862326
C	-2.483823	3.103270	2.078053
C	-1.540274	2.268858	-0.113612
C	-0.276380	-2.108600	0.659650
C	0.585025	-0.916397	0.965788
C	1.478214	-0.462537	0.001674
C	0.483581	-0.237361	2.176968
C	2.263435	0.652105	0.256441
C	1.260722	0.887470	2.412419
C	2.158992	1.338484	1.455351
C	4.103133	0.266281	-1.171694
C	4.664612	-0.736391	-0.389841
C	4.533668	0.469590	-2.476246
C	5.660306	-1.539125	-0.928657
C	5.535616	-0.336248	-2.997437
C	6.099914	-1.347533	-2.231397
H	-4.072790	1.185948	-1.435655
H	-3.116215	-0.989227	-1.651644
H	-6.705841	-0.383088	-1.570719
H	-5.921017	-1.955291	-1.712706
H	-5.256385	-0.557768	-2.558416
H	-6.556395	-0.519930	0.919912
H	-5.027898	-0.684484	1.765873
H	-5.704139	-2.057538	0.898991
H	-4.539907	1.544582	1.465263
H	-3.323712	3.032133	2.768978
H	-2.356852	4.154063	1.805644
H	-1.576904	2.812793	2.615880
H	-1.264756	3.294419	-0.368401
H	-1.759109	1.740401	-1.039006
H	-0.649218	1.813405	0.327599
H	0.278515	-2.844274	0.079780
H	-0.629724	-2.592709	1.570081
H	1.568058	-0.986640	-0.943305
H	-0.198701	-0.587882	2.939818
H	1.177946	1.413557	3.354212
H	2.776777	2.207845	1.640029
H	4.341806	-0.894650	0.631152
H	4.089188	1.253132	-3.076700
H	6.095981	-2.318267	-0.317013
H	5.868542	-0.175604	-4.014457
H	6.876066	-1.977687	-2.644248

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	1.337761
O1	C14	1.436368
O2	C10	1.210284
O3	C18	1.375781
O3	C21	1.372621
C4	C6	1.516334
C4	C7	1.511414
C4	C8	1.508750
C4	C5	1.488888
C5	H27	1.086757
C5	C9	1.484075
C5	C6	1.536065
C6	H28	1.083467
C6	C10	1.469265
C7	H29	1.091623
C7	H31	1.090665
C7	H30	1.091551
C8	H33	1.085650
C8	H32	1.091566
C8	H34	1.091322
C9	C11	1.335704
C9	H35	1.086060
C11	C12	1.497364
C11	C13	1.496964
C12	H37	1.092929
C12	H38	1.093680
C12	H36	1.089886
C13	H41	1.093657
C13	H40	1.087892
C13	H39	1.092064
C14	H42	1.088749
C14	H43	1.089999
C14	C15	1.502360
C15	C16	1.390428
C15	C17	1.392242
C16	C18	1.387049
C16	H44	1.084316
C17	C19	1.387310
C17	H45	1.081810
C18	C20	1.385428
C19	C20	1.387906
C19	H46	1.081940
C20	H47	1.082383
C21	C23	1.388723
C21	C22	1.389929
C22	C24	1.387844
C22	H48	1.082440
C23	C25	1.387413
C23	H49	1.082611
C24	H50	1.082120
C24	C26	1.388198
C25	H51	1.082116
C25	C26	1.388505
C26	H52	1.081643

Solvation input


CPCM Dielectric	-0.02977602Eh
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	-1117.85249535	Eh
Nuclear Repulsion	2279.28705525	Eh
Electronic Energy	-3397.13955061	Eh
One Electron Energy	-6048.75785926	Eh
Two Electron Energy	2651.61830866	Eh
Potential Energy	-2230.65366336	Eh
Kinetic Energy	1112.80116801	Eh
Virial Ratio	2.00453929
Dispersion correction	-0.027376977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.94991	23.28820	0.33830
y	5.01501	-5.37638	-0.36137
z	1.04648	-1.74652	-0.70004
μ [Debye]			2.17927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85249535	Eh
Final Single Point Energy	-1117.87987233
CPCM Dielectric	-0.02977602	Eh
Nuclear Repulsion	2279.28705525	Eh
Dispersion correction	-0.027376977	Eh

Report data

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