Phenothrin_RS_CONF304_water

Title:	Phenothrin_RS_CONF304_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409960
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_CONF304_water
O	-1.112526	0.828201	-1.541466
O	-1.687089	1.546555	0.492159
O	3.995168	0.655132	-0.627562
C	-1.724059	-1.524113	1.140387
C	-3.145694	-1.184174	0.823089
C	-2.031776	-0.751472	-0.132253
C	-1.300894	-2.956937	0.923576
C	-1.000184	-0.875260	2.293486
C	-3.953691	-0.238330	1.614083
C	-1.615311	0.647358	-0.315044
C	-5.266876	-0.341548	1.853402
C	-5.968829	0.687750	2.688639
C	-6.163073	-1.430435	1.346735
C	-0.542162	2.107409	-1.839679
C	0.754509	2.316999	-1.109928
C	1.757829	1.357450	-1.214937
C	0.962427	3.455680	-0.343157
C	2.954240	1.539614	-0.537841
C	2.173700	3.637016	0.311162
C	3.170870	2.679469	0.227268
C	3.748888	-0.679681	-0.844953
C	2.857911	-1.394447	-0.053585
C	4.474699	-1.308498	-1.844874
C	2.701707	-2.754816	-0.274779
C	4.314089	-2.672202	-2.049454
C	3.426496	-3.399353	-1.269444
H	-3.708294	-2.010450	0.403916
H	-1.969259	-1.337616	-1.041308
H	-1.821665	-3.412969	0.080942
H	-1.513006	-3.555564	1.811530
H	-0.228397	-3.021540	0.728475
H	-1.152252	-1.470811	3.195319
H	-1.321561	0.137848	2.516273
H	0.073888	-0.847304	2.097792
H	-3.441136	0.608223	2.053359
H	-5.299255	1.483280	3.014869
H	-6.414579	0.234733	3.577893
H	-6.791333	1.145520	2.132656
H	-6.710814	-1.886593	2.174106
H	-5.644530	-2.226545	0.818951
H	-6.917404	-1.021737	0.671193
H	-1.248681	2.910772	-1.624488
H	-0.379834	2.087440	-2.916936
H	1.602305	0.478716	-1.829419
H	0.179676	4.198454	-0.255295
H	2.337669	4.523815	0.908971
H	4.111132	2.811934	0.747188
H	2.292914	-0.902516	0.729237
H	5.164883	-0.736992	-2.452339
H	2.010816	-3.315339	0.341337
H	4.884074	-3.163259	-2.827118
H	3.300693	-4.461260	-1.432719

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	1.431998
O1	C10	1.337762
O2	C10	1.210489
O3	C21	1.374641
O3	C18	1.368901
C4	C6	1.520288
C4	C7	1.509656
C4	C8	1.508192
C4	C5	1.495755
C5	C6	1.529942
C5	H27	1.083954
C5	C9	1.474161
C6	C10	1.470912
C6	H28	1.083446
C7	H30	1.091700
C7	H29	1.090504
C7	H31	1.092011
C8	H32	1.091379
C8	H33	1.085958
C8	H34	1.092112
C9	H35	1.082741
C9	C11	1.338799
C11	C12	1.499938
C11	C13	1.498518
C12	H36	1.089781
C12	H38	1.093244
C12	H37	1.093019
C13	H39	1.092082
C13	H41	1.091974
C13	H40	1.086846
C14	H43	1.089602
C14	C15	1.502604
C14	H42	1.091269
C15	C17	1.388439
C15	C16	1.392269
C16	C18	1.386738
C16	H44	1.083489
C17	H45	1.082650
C17	C19	1.388596
C18	C20	1.389816
C19	H46	1.081977
C19	C20	1.385021
C20	H47	1.082569
C21	C23	1.386382
C21	C22	1.389602
C22	C24	1.387058
C22	H48	1.083526
C23	H49	1.082583
C23	C25	1.388286
C24	H50	1.082181
C24	C26	1.389282
C25	C26	1.387438
C25	H51	1.082026
C26	H52	1.081726

Solvation input


CPCM Dielectric	-0.03162838Eh
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	-1117.85370026	Eh
Nuclear Repulsion	2278.02797960	Eh
Electronic Energy	-3395.88167985	Eh
One Electron Energy	-6045.99188237	Eh
Two Electron Energy	2650.11020251	Eh
Potential Energy	-2230.65676969	Eh
Kinetic Energy	1112.80306943	Eh
Virial Ratio	2.00453866
Dispersion correction	-0.025504758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.63094	26.12217	-0.50877
y	-11.81904	10.59182	-1.22722
z	12.50463	-13.10754	-0.60291
μ [Debye]			3.70825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85370026	Eh
Final Single Point Energy	-1117.87920501
CPCM Dielectric	-0.03162838	Eh
Nuclear Repulsion	2278.0279796	Eh
Dispersion correction	-0.025504758	Eh

Report data

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