Phenothrin_RS_CONF303_water

Title:	Phenothrin_RS_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462402
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF303_water
O	-1.937558	1.466001	-2.085162
O	-0.958027	-0.490576	-1.637661
O	3.257224	0.963248	0.111873
C	-3.413899	-1.263493	0.017848
C	-2.959169	-0.069922	0.801358
C	-3.116189	0.020697	-0.715610
C	-4.884083	-1.601731	0.110466
C	-2.546921	-2.493768	-0.111106
C	-1.622526	0.066037	1.439711
C	-1.901506	0.255392	-1.517088
C	-1.203795	-0.623742	2.504173
C	0.131639	-0.355685	3.129198
C	-2.008580	-1.697929	3.167111
C	-0.704937	1.985959	-2.613464
C	0.230966	2.291842	-1.478695
C	1.363625	1.517639	-1.270722
C	-0.094794	3.295345	-0.569205
C	2.134185	1.714835	-0.132846
C	0.699067	3.504130	0.546646
C	1.808631	2.702844	0.782696
C	3.212006	-0.399937	-0.040415
C	2.059074	-1.145828	0.176456
C	4.404005	-1.026591	-0.379659
C	2.108636	-2.526076	0.040630
C	4.439896	-2.408183	-0.500794
C	3.293696	-3.165047	-0.297464
H	-3.753003	0.456217	1.326524
H	-3.973830	0.594761	-1.048299
H	-5.079280	-2.215560	0.992220
H	-5.211369	-2.165254	-0.765431
H	-5.505979	-0.708526	0.182878
H	-2.656844	-2.947546	-1.097385
H	-2.873284	-3.234514	0.620787
H	-1.489914	-2.311813	0.062530
H	-0.969346	0.844887	1.051470
H	0.666607	0.453308	2.631339
H	0.764274	-1.246670	3.101915
H	0.020308	-0.088628	4.183180
H	-2.994721	-1.831741	2.726230
H	-2.143441	-1.472323	4.227997
H	-1.484359	-2.655795	3.121595
H	-0.995667	2.889884	-3.145973
H	-0.262105	1.295665	-3.332553
H	1.624559	0.744837	-1.983209
H	-0.972722	3.908694	-0.730238
H	0.446250	4.283973	1.252608
H	2.417594	2.846628	1.666019
H	1.126594	-0.670263	0.450507
H	5.296520	-0.436205	-0.544016
H	1.206708	-3.101460	0.206524
H	5.371372	-2.892231	-0.763680
H	3.324172	-4.241345	-0.400438

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	1.337753
O1	C14	1.438337
O2	C10	1.208784
O3	C18	1.373312
O3	C21	1.372410
C4	C7	1.511431
C4	C8	1.510582
C4	C5	1.498426
C4	C6	1.508554
C5	C9	1.487479
C5	H27	1.087563
C5	C6	1.527763
C6	H28	1.084334
C6	C10	1.474077
C7	H31	1.090786
C7	H30	1.091728
C7	H29	1.091961
C8	H32	1.091212
C8	H34	1.086518
C8	H33	1.091277
C9	C11	1.335743
C9	H35	1.088110
C11	C13	1.497011
C11	C12	1.498631
C12	H36	1.090194
C12	H38	1.092974
C12	H37	1.093081
C13	H40	1.092961
C13	H41	1.092880
C13	H39	1.088465
C14	H43	1.090731
C14	H42	1.088655
C14	C15	1.502391
C15	C17	1.392950
C15	C16	1.387645
C16	H44	1.083027
C16	C18	1.388312
C17	C19	1.385254
C17	H45	1.082999
C18	C20	1.385772
C19	C20	1.388852
C19	H46	1.081875
C20	H47	1.082483
C21	C22	1.390194
C21	C23	1.388756
C22	C24	1.387800
C22	H48	1.082028
C23	C25	1.387357
C23	H49	1.082660
C24	H50	1.082618
C24	C26	1.388149
C25	H51	1.082155
C25	C26	1.388510
C26	H52	1.081642

Solvation input


CPCM Dielectric	-0.02879272Eh
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	-1117.84943510	Eh
Nuclear Repulsion	2404.40926991	Eh
Electronic Energy	-3522.25870501	Eh
One Electron Energy	-6299.24474028	Eh
Two Electron Energy	2776.98603527	Eh
Potential Energy	-2230.65016500	Eh
Kinetic Energy	1112.80072990	Eh
Virial Ratio	2.00453694
Dispersion correction	-0.031859849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.30451	16.10332	-1.20120
y	-13.00669	13.34422	0.33753
z	13.53214	-13.03295	0.49919
μ [Debye]			3.41585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8494351	Eh
Final Single Point Energy	-1117.88129495
CPCM Dielectric	-0.02879272	Eh
Nuclear Repulsion	2404.40926991	Eh
Dispersion correction	-0.031859849	Eh

Report data

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