Phenothrin_RR_CONF180_water

Title:	Phenothrin_RR_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417246
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_CONF180_water
O	0.128510	-2.038861	-1.694015
O	-0.623254	-0.060013	-0.973603
O	3.923334	1.813782	0.605660
C	-2.327861	-2.060609	0.807950
C	-3.194151	-1.346286	-0.185651
C	-1.945072	-2.033513	-0.666621
C	-2.783477	-3.394496	1.342534
C	-1.549445	-1.250174	1.814177
C	-4.517851	-1.879749	-0.597938
C	-0.779129	-1.252305	-1.112595
C	-5.679118	-1.544474	-0.030038
C	-6.977820	-2.114612	-0.511112
C	-5.787200	-0.590892	1.119131
C	1.385403	-1.452481	-2.049814
C	2.179422	-1.078235	-0.829759
C	2.681732	0.208574	-0.700365
C	2.402414	-2.013104	0.178678
C	3.385247	0.562485	0.443831
C	3.118753	-1.651542	1.308554
C	3.606630	-0.359824	1.453957
C	3.197884	2.931592	0.281420
C	3.927513	4.046955	-0.109623
C	1.812749	2.993103	0.384250
C	3.265490	5.230483	-0.400191
C	1.164434	4.181992	0.078470
C	1.881698	5.303746	-0.314172
H	-3.122356	-0.263200	-0.136310
H	-2.077395	-2.978582	-1.183190
H	-1.934995	-3.966872	1.722090
H	-3.281793	-4.001152	0.587238
H	-3.482984	-3.252625	2.169258
H	-1.344311	-0.234313	1.482378
H	-0.596221	-1.727374	2.052478
H	-2.119892	-1.177498	2.742059
H	-4.528715	-2.593878	-1.416489
H	-7.658673	-1.323122	-0.834726
H	-7.489605	-2.651599	0.291579
H	-6.841359	-2.802967	-1.344884
H	-6.391302	0.278668	0.847440
H	-4.822161	-0.231483	1.472775
H	-6.295382	-1.065214	1.962441
H	1.239837	-0.592625	-2.706069
H	1.893649	-2.227210	-2.622750
H	2.508124	0.932479	-1.487671
H	2.019388	-3.021526	0.085172
H	3.292686	-2.376453	2.092618
H	4.155464	-0.072155	2.341488
H	5.006014	3.986987	-0.183203
H	1.234305	2.132872	0.696498
H	3.838421	6.096653	-0.704351
H	0.086109	4.227496	0.156958
H	1.367371	6.225998	-0.548677

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	1.431857
O1	C10	1.334364
O2	C10	1.210445
O3	C18	1.371667
O3	C21	1.371462
C4	C7	1.507521
C4	C6	1.523687
C4	C5	1.499319
C4	C8	1.508386
C5	H27	1.086584
C5	C9	1.485512
C5	C6	1.504597
C6	H28	1.085131
C6	C10	1.472617
C7	H31	1.092204
C7	H30	1.089414
C7	H29	1.091604
C8	H34	1.091630
C8	H32	1.088184
C8	H33	1.092311
C9	C11	1.335463
C9	H35	1.086335
C11	C13	1.497194
C11	C12	1.497704
C12	H37	1.092974
C12	H38	1.089784
C12	H36	1.093043
C13	H40	1.088825
C13	H41	1.092887
C13	H39	1.093110
C14	H43	1.089392
C14	H42	1.091427
C14	C15	1.503017
C15	C16	1.387420
C15	C17	1.393072
C16	C18	1.389018
C16	H44	1.083526
C17	H45	1.082759
C17	C19	1.385817
C18	C20	1.385647
C19	H46	1.081899
C19	C20	1.388417
C20	H47	1.082443
C21	C22	1.388995
C21	C23	1.390308
C22	C24	1.386882
C22	H48	1.082670
C23	C25	1.388262
C23	H49	1.082633
C24	H50	1.082134
C24	C26	1.388397
C25	H51	1.082135
C25	C26	1.388153
C26	H52	1.081699

Solvation input


CPCM Dielectric	-0.02943977Eh
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	-1117.85509885	Eh
Nuclear Repulsion	2235.55875169	Eh
Electronic Energy	-3353.41385054	Eh
One Electron Energy	-5961.23359228	Eh
Two Electron Energy	2607.81974174	Eh
Potential Energy	-2230.66256031	Eh
Kinetic Energy	1112.80746146	Eh
Virial Ratio	2.00453595
Dispersion correction	-0.025239071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.16757	32.39914	-0.76844
y	-11.89308	10.77948	-1.11361
z	7.38060	-7.28544	0.09515
μ [Debye]			3.44755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85509885	Eh
Final Single Point Energy	-1117.88033792
CPCM Dielectric	-0.02943977	Eh
Nuclear Repulsion	2235.55875169	Eh
Dispersion correction	-0.025239071	Eh

Report data

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