Phenothrin_RR_CONF185_water

Title:	Phenothrin_RR_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417244
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_RR_CONF185_water
O	-0.118425	-1.223463	1.545669
O	-0.239247	-2.355371	-0.377828
O	3.691740	1.839978	-0.147100
C	-2.370756	-0.149415	-1.094976
C	-3.063673	-1.390557	-0.655709
C	-1.966882	-0.806246	0.218867
C	-3.074567	1.178103	-0.946713
C	-1.458751	-0.202801	-2.295610
C	-4.466716	-1.398987	-0.167299
C	-0.706497	-1.542352	0.388907
C	-4.941368	-2.235228	0.759670
C	-6.374795	-2.195097	1.191324
C	-4.098542	-3.263951	1.448321
C	1.128975	-1.852234	1.848635
C	2.252450	-1.338903	0.992948
C	2.414810	0.030443	0.810821
C	3.153099	-2.224379	0.413253
C	3.465250	0.499634	0.035419
C	4.216516	-1.740548	-0.335546
C	4.373823	-0.378664	-0.539075
C	2.635604	2.694527	-0.343336
C	1.539842	2.352808	-1.127131
C	2.732008	3.955018	0.229027
C	0.531900	3.285665	-1.324644
C	1.721497	4.881531	0.012940
C	0.615177	4.550921	-0.757685
H	-2.754204	-2.286655	-1.188750
H	-2.299793	-0.279706	1.105828
H	-2.346437	1.990001	-0.894627
H	-3.690796	1.229854	-0.049340
H	-3.719314	1.369000	-1.806900
H	-0.634244	0.505637	-2.194161
H	-2.020066	0.075630	-3.189418
H	-1.036921	-1.189073	-2.473464
H	-5.148919	-0.684137	-0.619001
H	-6.865866	-3.154424	1.009748
H	-6.940381	-1.421997	0.671775
H	-6.453042	-2.008473	2.265431
H	-3.079108	-3.312593	1.069930
H	-4.541912	-4.257064	1.342556
H	-4.048376	-3.063574	2.521840
H	1.044734	-2.937776	1.770579
H	1.307486	-1.609838	2.896119
H	1.726508	0.726899	1.274790
H	3.023959	-3.290962	0.547451
H	4.920295	-2.430177	-0.782439
H	5.193138	0.001645	-1.135572
H	1.466663	1.374045	-1.584604
H	3.593074	4.208952	0.834161
H	-0.321807	3.017991	-1.934111
H	1.800525	5.865037	0.457264
H	-0.173822	5.273209	-0.918288

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	1.429387
O1	C10	1.336270
O2	C10	1.211282
O3	C18	1.371544
O3	C21	1.372656
C4	C7	1.509846
C4	C8	1.508683
C4	C6	1.523392
C4	C5	1.487791
C5	H27	1.087610
C5	C9	1.485646
C5	C6	1.519623
C6	H28	1.083870
C6	C10	1.469468
C7	H29	1.091817
C7	H30	1.089814
C7	H31	1.091816
C8	H34	1.087339
C8	H32	1.091782
C8	H33	1.091554
C9	C11	1.335614
C9	H35	1.086483
C11	C13	1.497620
C11	C12	1.497548
C12	H36	1.092899
C12	H38	1.093004
C12	H37	1.089726
C13	H41	1.093211
C13	H39	1.088481
C13	H40	1.092720
C14	C15	1.502633
C14	H43	1.089883
C14	H42	1.091600
C15	C16	1.390913
C15	C17	1.389706
C16	C18	1.387376
C16	H44	1.083549
C17	C19	1.387677
C17	H45	1.082721
C18	C20	1.388148
C19	C20	1.385964
C19	H46	1.081946
C20	H47	1.082460
C21	C22	1.389892
C21	C23	1.387707
C22	H48	1.082873
C22	C24	1.387509
C23	H49	1.082638
C23	C25	1.387895
C24	C26	1.388975
C24	H50	1.082550
C25	H51	1.082106
C25	C26	1.388204
C26	H52	1.081671

Solvation input


CPCM Dielectric	-0.03040313Eh
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	-1117.85549567	Eh
Nuclear Repulsion	2288.81907302	Eh
Electronic Energy	-3406.67456869	Eh
One Electron Energy	-6067.30939178	Eh
Two Electron Energy	2660.63482309	Eh
Potential Energy	-2230.65664750	Eh
Kinetic Energy	1112.80115183	Eh
Virial Ratio	2.00454200
Dispersion correction	-0.026505549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.98282	28.94743	-1.03539
y	-5.81270	6.20326	0.39056
z	-0.95780	1.72188	0.76408
μ [Debye]			3.41812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85549567	Eh
Final Single Point Energy	-1117.88200121
CPCM Dielectric	-0.03040313	Eh
Nuclear Repulsion	2288.81907302	Eh
Dispersion correction	-0.026505549	Eh

Report data

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