Phenothrin_RS_CONF118_water

Title:	Phenothrin_RS_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410021
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_CONF118_water
O	-2.022921	2.141029	0.417354
O	-2.817241	0.949679	-1.298537
O	3.124902	1.098892	0.777991
C	-4.706801	-0.404015	0.750980
C	-3.423372	-1.145006	0.880131
C	-3.429885	0.388925	0.951847
C	-5.623363	-0.407812	1.952713
C	-5.463094	-0.376713	-0.554417
C	-2.789268	-1.865271	-0.252533
C	-2.760033	1.155957	-0.107386
C	-1.473867	-2.052881	-0.383964
C	-0.894594	-2.798129	-1.545973
C	-0.466979	-1.511843	0.580922
C	-1.193827	2.907075	-0.469234
C	0.049996	2.150902	-0.843459
C	1.029281	1.927099	0.119518
C	0.227233	1.650988	-2.128474
C	2.180002	1.224508	-0.206922
C	1.382504	0.950011	-2.444857
C	2.367631	0.733627	-1.493822
C	3.940014	-0.007180	0.812312
C	5.292616	0.203098	1.033159
C	3.430968	-1.294596	0.696034
C	6.143370	-0.888936	1.140881
C	4.293813	-2.375801	0.794348
C	5.650636	-2.180272	1.016611
H	-3.242175	-1.587216	1.856228
H	-3.289970	0.798364	1.945232
H	-5.066074	-0.419075	2.889917
H	-6.268114	-1.288494	1.938587
H	-6.266322	0.474170	1.956464
H	-6.202376	-1.179751	-0.555161
H	-4.841594	-0.508171	-1.435062
H	-6.005264	0.563951	-0.665495
H	-3.448835	-2.276832	-1.010622
H	-1.661644	-3.154281	-2.232899
H	-0.311597	-3.659303	-1.210563
H	-0.206170	-2.159505	-2.106186
H	-0.909447	-1.002095	1.433879
H	0.194231	-0.804052	0.075964
H	0.171878	-2.312049	0.962156
H	-0.943445	3.801765	0.098286
H	-1.751677	3.215632	-1.353955
H	0.905348	2.309682	1.126164
H	-0.528842	1.817114	-2.884451
H	1.525316	0.571601	-3.448353
H	3.268438	0.197286	-1.762736
H	5.675481	1.211353	1.125344
H	2.373440	-1.459028	0.535872
H	7.198149	-0.724025	1.315109
H	3.896878	-3.378107	0.702472
H	6.317185	-3.028458	1.095073

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	1.337555
O1	C14	1.435361
O2	C10	1.210233
O3	C21	1.374402
O3	C18	1.370645
C4	C6	1.516448
C4	C8	1.508902
C4	C5	1.487595
C4	C7	1.511378
C5	C9	1.484519
C5	H27	1.086806
C5	C6	1.535620
C6	C10	1.469358
C6	H28	1.083527
C7	H29	1.090435
C7	H30	1.091560
C7	H31	1.091468
C8	H34	1.091391
C8	H32	1.091517
C8	H33	1.085854
C9	H35	1.085868
C9	C11	1.335197
C11	C13	1.495844
C11	C12	1.497069
C12	H36	1.089531
C12	H38	1.093438
C12	H37	1.092706
C13	H40	1.092314
C13	H41	1.092615
C13	H39	1.087730
C14	H43	1.090475
C14	H42	1.088687
C14	C15	1.502976
C15	C17	1.390176
C15	C16	1.391550
C16	C18	1.387212
C16	H44	1.084004
C17	C19	1.387847
C17	H45	1.082011
C18	C20	1.390065
C19	H46	1.081940
C19	C20	1.386277
C20	H47	1.082326
C21	C22	1.386551
C21	C23	1.389276
C22	H48	1.082433
C22	C24	1.388497
C23	C25	1.386785
C23	H49	1.082153
C24	H50	1.081716
C24	C26	1.387724
C25	C26	1.388741
C25	H51	1.081950
C26	H52	1.081602

Solvation input


CPCM Dielectric	-0.03070284Eh
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	-1117.85290848	Eh
Nuclear Repulsion	2314.01958377	Eh
Electronic Energy	-3431.87249225	Eh
One Electron Energy	-6118.16310315	Eh
Two Electron Energy	2686.29061090	Eh
Potential Energy	-2230.67035826	Eh
Kinetic Energy	1112.81744977	Eh
Virial Ratio	2.00452496
Dispersion correction	-0.028616205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.11537	18.50930	0.39393
y	-13.38093	12.94147	-0.43946
z	0.20324	0.39678	0.60003
μ [Debye]			2.13924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85290848	Eh
Final Single Point Energy	-1117.88152469
CPCM Dielectric	-0.03070284	Eh
Nuclear Repulsion	2314.01958377	Eh
Dispersion correction	-0.028616205	Eh

Report data

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