Phenothrin_RR_CONF120_water

Title:	Phenothrin_RR_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461913
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_RR_CONF120_water
O	0.503338	-2.210492	-1.373602
O	-0.006787	-3.026482	0.644256
O	1.972586	2.038348	0.983206
C	-2.986271	-2.658141	-0.338574
C	-2.563327	-1.492876	0.485124
C	-1.687361	-1.949975	-0.683117
C	-4.087911	-2.486738	-1.357336
C	-2.971520	-4.032672	0.284429
C	-3.198678	-0.158634	0.442922
C	-0.349002	-2.468169	-0.374428
C	-2.774422	0.882989	1.166042
C	-3.473053	2.205978	1.119173
C	-1.590773	0.802173	2.088237
C	1.889321	-2.427297	-1.128377
C	2.470328	-1.409639	-0.183326
C	1.909816	-0.143078	-0.056857
C	3.617742	-1.730090	0.534907
C	2.509173	0.793468	0.776281
C	4.203490	-0.786109	1.364560
C	3.658366	0.483153	1.488169
C	1.380702	2.730462	-0.042942
C	0.299865	3.535718	0.289567
C	1.862358	2.696284	-1.346185
C	-0.311329	4.301611	-0.692965
C	1.233946	3.459603	-2.320223
C	0.146511	4.262759	-2.002641
H	-2.147044	-1.766239	1.449939
H	-1.733967	-1.333952	-1.573561
H	-4.042688	-1.528142	-1.873119
H	-5.066616	-2.565338	-0.880120
H	-4.026307	-3.269107	-2.115582
H	-3.961012	-4.259291	0.686898
H	-2.260180	-4.127787	1.101882
H	-2.737803	-4.796707	-0.459486
H	-4.057779	-0.026852	-0.207470
H	-2.804800	2.986658	0.744996
H	-3.783268	2.520842	2.119182
H	-4.357636	2.184388	0.482881
H	-0.822393	0.113721	1.734389
H	-1.892792	0.469722	3.085589
H	-1.125788	1.779569	2.217090
H	2.360679	-2.337306	-2.107803
H	2.075220	-3.441453	-0.769418
H	1.011731	0.120429	-0.601815
H	4.051493	-2.718641	0.447455
H	5.095375	-1.038425	1.922716
H	4.113753	1.220756	2.136259
H	-0.057174	3.568162	1.310856
H	2.716769	2.086784	-1.610771
H	-1.153673	4.927280	-0.427878
H	1.607510	3.427509	-3.335301
H	-0.335979	4.855904	-2.767804

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	1.424110
O1	C10	1.338368
O2	C10	1.211009
O3	C21	1.371980
O3	C18	1.371302
C4	C5	1.488356
C4	C8	1.509200
C4	C6	1.519005
C4	C7	1.510254
C5	H27	1.085766
C5	C6	1.530047
C5	C9	1.478396
C6	H28	1.083765
C6	C10	1.467998
C7	H31	1.091253
C7	H29	1.089488
C7	H30	1.091685
C8	H32	1.091985
C8	H33	1.087787
C8	H34	1.091688
C9	C11	1.337114
C9	H35	1.085556
C11	C13	1.502664
C11	C12	1.496857
C12	H38	1.089872
C12	H36	1.093632
C12	H37	1.093339
C13	H41	1.090008
C13	H39	1.090680
C13	H40	1.093824
C14	H43	1.091752
C14	C15	1.505430
C14	H42	1.090666
C15	C16	1.390807
C15	C17	1.391081
C16	H44	1.083038
C16	C18	1.389412
C17	H45	1.083061
C17	C19	1.386551
C18	C20	1.386984
C19	C20	1.386891
C19	H46	1.081971
C20	H47	1.082338
C21	C22	1.388239
C21	C23	1.389821
C22	H48	1.082387
C22	C24	1.387631
C23	H49	1.082365
C23	C25	1.387915
C24	C26	1.387940
C24	H50	1.082255
C25	H51	1.082111
C25	C26	1.388680
C26	H52	1.081708

Solvation input


CPCM Dielectric	-0.03119209Eh
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	-1117.85477295	Eh
Nuclear Repulsion	2338.28020961	Eh
Electronic Energy	-3456.13498256	Eh
One Electron Energy	-6166.44010679	Eh
Two Electron Energy	2710.30512423	Eh
Potential Energy	-2230.64392978	Eh
Kinetic Energy	1112.78915683	Eh
Virial Ratio	2.00455218
Dispersion correction	-0.027607839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.28961	21.99858	-0.29103
y	-2.73115	3.19345	0.46230
z	0.74509	-1.96784	-1.22275
μ [Debye]			3.40405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85477295	Eh
Final Single Point Energy	-1117.88238079
CPCM Dielectric	-0.03119209	Eh
Nuclear Repulsion	2338.28020961	Eh
Dispersion correction	-0.027607839	Eh

Report data

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