Phenothrin_RR_CONF288_water

Title:	Phenothrin_RR_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417218
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_RR_CONF288_water
O	0.227095	-2.967481	-0.559210
O	-0.350531	-1.799693	1.256422
O	3.437887	1.848725	0.579424
C	-3.095130	-3.314660	0.964684
C	-3.189983	-1.995996	0.284228
C	-2.024601	-2.924857	-0.040983
C	-3.995948	-4.439355	0.514167
C	-2.797727	-3.353961	2.443141
C	-4.199456	-1.687884	-0.758679
C	-0.665657	-2.500640	0.320838
C	-4.053580	-0.748554	-1.698126
C	-5.134146	-0.469768	-2.697562
C	-2.823782	0.096588	-1.833589
C	1.571239	-2.498616	-0.443297
C	1.686924	-1.032042	-0.754565
C	2.457673	-0.217148	0.062043
C	1.037388	-0.481488	-1.855776
C	2.598632	1.131770	-0.232080
C	1.169539	0.871676	-2.128255
C	1.955087	1.689500	-1.327943
C	3.149528	3.143307	0.927360
C	4.229874	4.004015	1.066240
C	1.857803	3.576202	1.200367
C	4.014729	5.309485	1.482910
C	1.657319	4.889110	1.603691
C	2.728827	5.760237	1.747452
H	-2.896515	-1.152876	0.904462
H	-2.087939	-3.440819	-0.991896
H	-3.559779	-5.403869	0.780031
H	-4.161612	-4.440126	-0.562731
H	-4.970124	-4.372073	1.001757
H	-3.736732	-3.363911	2.998775
H	-2.226174	-2.497282	2.790488
H	-2.250510	-4.259014	2.711533
H	-5.124728	-2.256738	-0.733125
H	-6.005229	-1.107668	-2.549367
H	-4.771947	-0.621648	-3.717457
H	-5.463336	0.570722	-2.640055
H	-2.433111	0.048235	-2.852635
H	-2.023877	-0.191813	-1.154186
H	-3.057133	1.147587	-1.645128
H	2.128075	-3.088271	-1.170638
H	1.978701	-2.723198	0.544035
H	2.954429	-0.628639	0.932758
H	0.430006	-1.101655	-2.502579
H	0.665174	1.298372	-2.984674
H	2.062550	2.740348	-1.563674
H	5.230834	3.649638	0.854841
H	1.014407	2.904036	1.105951
H	4.859011	5.977115	1.594136
H	0.651579	5.227996	1.813681
H	2.563180	6.780456	2.066460

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	1.428283
O1	C10	1.337696
O2	C10	1.210764
O3	C21	1.371187
O3	C18	1.370004
C4	C5	1.486907
C4	C8	1.508585
C4	C7	1.509761
C4	C6	1.519653
C5	H27	1.087044
C5	C9	1.483787
C5	C6	1.525339
C6	H28	1.083727
C6	C10	1.468878
C7	H29	1.091428
C7	H30	1.089566
C7	H31	1.091462
C8	H33	1.086840
C8	H34	1.091147
C8	H32	1.091127
C9	C11	1.336481
C9	H35	1.086451
C11	C13	1.498339
C11	C12	1.498071
C12	H37	1.092905
C12	H38	1.092837
C12	H36	1.089800
C13	H39	1.092436
C13	H40	1.088399
C13	H41	1.092963
C14	C15	1.503699
C14	H43	1.091461
C14	H42	1.089396
C15	C16	1.387427
C15	C17	1.392003
C16	C18	1.387789
C16	H44	1.083622
C17	C19	1.386637
C17	H45	1.082531
C18	C20	1.387850
C19	C20	1.387956
C19	H46	1.081622
C20	H47	1.082312
C21	C22	1.388256
C21	C23	1.389419
C22	C24	1.387138
C22	H48	1.082679
C23	H49	1.082607
C23	C25	1.388017
C24	H50	1.082087
C24	C26	1.388058
C25	H51	1.081875
C25	C26	1.388402
C26	H52	1.081689

Solvation input


CPCM Dielectric	-0.02997568Eh
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	-1117.85476319	Eh
Nuclear Repulsion	2226.12581028	Eh
Electronic Energy	-3343.98057347	Eh
One Electron Energy	-5942.24312983	Eh
Two Electron Energy	2598.26255636	Eh
Potential Energy	-2230.66869027	Eh
Kinetic Energy	1112.81392708	Eh
Virial Ratio	2.00452981
Dispersion correction	-0.025019674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.32322	27.51677	-0.80645
y	-9.75691	9.65408	-0.10283
z	-4.75180	3.57716	-1.17464
μ [Debye]			3.63106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85476319	Eh
Final Single Point Energy	-1117.87978287
CPCM Dielectric	-0.02997568	Eh
Nuclear Repulsion	2226.12581028	Eh
Dispersion correction	-0.025019674	Eh

Report data

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