Phenothrin_RS_CONF100_water

Title:	Phenothrin_RS_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410031
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_CONF100_water
O	-2.169576	2.113199	0.289147
O	-2.540748	0.741153	-1.432084
O	2.858710	1.096069	0.914682
C	-4.614642	-0.673811	0.395519
C	-3.310488	-1.286300	0.762743
C	-3.451504	0.242384	0.732953
C	-5.700171	-0.700840	1.446288
C	-5.165624	-0.780594	-1.005015
C	-2.443259	-1.998481	-0.206752
C	-2.701431	1.017236	-0.264618
C	-1.123408	-2.140724	-0.059297
C	-0.293210	-2.862353	-1.074459
C	-0.365456	-1.552141	1.090419
C	-1.370398	2.956492	-0.548097
C	-0.038628	2.343074	-0.877980
C	0.814847	1.949996	0.147822
C	0.356096	2.171322	-2.199132
C	2.053331	1.402545	-0.150562
C	1.602652	1.632626	-2.486327
C	2.462099	1.245985	-1.469667
C	3.681595	-0.000789	0.886415
C	3.304720	-1.207967	0.309548
C	4.903461	0.123507	1.533357
C	4.168649	-2.291441	0.384574
C	5.751592	-0.971749	1.609389
C	5.391691	-2.182181	1.032970
H	-3.247441	-1.656896	1.782561
H	-3.504141	0.716485	1.705872
H	-6.266267	-1.632195	1.385439
H	-6.401492	0.123776	1.305883
H	-5.292623	-0.624782	2.455034
H	-5.795856	-1.669101	-1.075153
H	-4.409557	-0.857357	-1.780446
H	-5.792875	0.082229	-1.235400
H	-2.918415	-2.431436	-1.081736
H	0.461350	-2.194991	-1.500506
H	-0.894188	-3.256433	-1.893773
H	0.252336	-3.693490	-0.620775
H	-1.003509	-1.262495	1.923688
H	0.177842	-0.658918	0.769817
H	0.383135	-2.252122	1.467117
H	-1.236248	3.866210	0.036139
H	-1.911520	3.222127	-1.457869
H	0.525347	2.075146	1.184859
H	-0.306931	2.463328	-3.003533
H	1.912600	1.509025	-3.515537
H	3.434408	0.834776	-1.708001
H	2.350018	-1.314472	-0.189961
H	5.183366	1.069186	1.979979
H	3.873570	-3.231442	-0.063033
H	6.701568	-0.872111	2.117824
H	6.056563	-3.033454	1.090501

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	1.338156
O1	C14	1.432064
O2	C10	1.210379
O3	C21	1.371509
O3	C18	1.370149
C4	C6	1.518606
C4	C5	1.486881
C4	C7	1.511033
C4	C8	1.508801
C5	H27	1.086897
C5	C9	1.482973
C5	C6	1.535463
C6	H28	1.083565
C6	C10	1.469065
C7	H29	1.091599
C7	H30	1.091584
C7	H31	1.090618
C8	H33	1.085736
C8	H32	1.091584
C8	H34	1.091322
C9	C11	1.335658
C9	H35	1.085735
C11	C12	1.496840
C11	C13	1.497587
C12	H36	1.093732
C12	H38	1.092812
C12	H37	1.089839
C13	H39	1.088735
C13	H40	1.093529
C13	H41	1.091908
C14	H42	1.089456
C14	H43	1.091357
C14	C15	1.502902
C15	C17	1.389514
C15	C16	1.391115
C16	C18	1.386571
C16	H44	1.083937
C17	C19	1.388012
C17	H45	1.082559
C18	C20	1.389835
C19	H46	1.081951
C19	C20	1.386268
C20	H47	1.082257
C21	C23	1.388143
C21	C22	1.389996
C22	C24	1.387775
C22	H48	1.082732
C23	H49	1.082648
C23	C25	1.387333
C24	H50	1.082139
C24	C26	1.388592
C25	H51	1.082076
C25	C26	1.388140
C26	H52	1.081679

Solvation input


CPCM Dielectric	-0.03169219Eh
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	-1117.85280365	Eh
Nuclear Repulsion	2323.36081692	Eh
Electronic Energy	-3441.21362057	Eh
One Electron Energy	-6136.91327879	Eh
Two Electron Energy	2695.69965822	Eh
Potential Energy	-2230.65981161	Eh
Kinetic Energy	1112.80700796	Eh
Virial Ratio	2.00453430
Dispersion correction	-0.028528888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.57323	16.69886	0.12564
y	-14.10367	13.91681	-0.18686
z	0.32812	0.21738	0.54550
μ [Debye]			1.50003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85280365	Eh
Final Single Point Energy	-1117.88133254
CPCM Dielectric	-0.03169219	Eh
Nuclear Repulsion	2323.36081692	Eh
Dispersion correction	-0.028528888	Eh

Report data

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