Phenothrin_RR_CONF149_water

Title:	Phenothrin_RR_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417257
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_CONF149_water
O	0.310178	-2.269000	-1.193876
O	-0.422217	-0.159510	-1.360769
O	3.810478	1.787617	0.461088
C	-2.308920	-1.042519	0.969854
C	-3.074780	-1.110971	-0.315975
C	-1.732639	-1.802884	-0.215194
C	-2.757439	-1.891789	2.133903
C	-1.731139	0.284621	1.395349
C	-4.294247	-1.938129	-0.459790
C	-0.575805	-1.296636	-0.973092
C	-5.534001	-1.475480	-0.645217
C	-6.696302	-2.413329	-0.765894
C	-5.887014	-0.023268	-0.732155
C	1.557781	-1.936688	-1.826845
C	2.525371	-1.402903	-0.810903
C	2.731896	-0.035404	-0.684134
C	3.188237	-2.281000	0.043245
C	3.570084	0.444791	0.313366
C	4.044436	-1.790800	1.016422
C	4.230530	-0.423581	1.167299
C	2.760865	2.671189	0.414872
C	1.508371	2.370067	0.937592
C	3.017345	3.919171	-0.135539
C	0.510457	3.333483	0.897456
C	2.011519	4.874508	-0.160317
C	0.752855	4.585705	0.348663
H	-3.059719	-0.187503	-0.886354
H	-1.764423	-2.882249	-0.114677
H	-3.104994	-2.877923	1.828648
H	-3.574636	-1.402052	2.667145
H	-1.939742	-2.033127	2.842573
H	-2.420138	0.770576	2.088387
H	-1.573725	0.968680	0.565286
H	-0.780683	0.154876	1.917143
H	-4.157713	-3.013526	-0.391588
H	-6.390512	-3.457553	-0.708037
H	-7.222858	-2.267024	-1.712250
H	-7.428685	-2.231233	0.024635
H	-5.027660	0.640216	-0.669829
H	-6.572765	0.248594	0.073660
H	-6.411736	0.192461	-1.665364
H	1.405010	-1.237074	-2.648736
H	1.913729	-2.876963	-2.244113
H	2.237667	0.651526	-1.359367
H	3.039554	-3.348778	-0.058592
H	4.562899	-2.474088	1.675475
H	4.885114	-0.035381	1.937048
H	1.304299	1.402448	1.378410
H	3.997799	4.140584	-0.537483
H	-0.464065	3.099005	1.306039
H	2.214415	5.846646	-0.589871
H	-0.030931	5.330721	0.322151

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	1.437913
O1	C10	1.333868
O2	C10	1.211172
O3	C18	1.372149
O3	C21	1.372779
C4	C8	1.508701
C4	C5	1.498193
C4	C6	1.521379
C4	C7	1.509119
C5	H27	1.085519
C5	C6	1.513355
C5	C9	1.480531
C6	C10	1.472739
C6	H28	1.084501
C7	H31	1.091246
C7	H30	1.091788
C7	H29	1.089236
C8	H33	1.087070
C8	H34	1.092002
C8	H32	1.091409
C9	C11	1.336195
C9	H35	1.086173
C11	C12	1.498355
C11	C13	1.497029
C12	H37	1.092820
C12	H36	1.089614
C12	H38	1.092923
C13	H39	1.087467
C13	H41	1.092132
C13	H40	1.092475
C14	H43	1.088544
C14	H42	1.090093
C14	C15	1.501098
C15	C16	1.388804
C15	C17	1.392844
C16	C18	1.388579
C16	H44	1.082624
C17	H45	1.082879
C17	C19	1.385802
C18	C20	1.385446
C19	C20	1.388050
C19	H46	1.081683
C20	H47	1.082448
C21	C22	1.390199
C21	C23	1.387874
C22	C24	1.387665
C22	H48	1.082706
C23	H49	1.082531
C23	C25	1.387432
C24	C26	1.388521
C24	H50	1.082411
C25	C26	1.388057
C25	H51	1.082005
C26	H52	1.081699

Solvation input


CPCM Dielectric	-0.02996617Eh
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	-1117.85591956	Eh
Nuclear Repulsion	2264.26593261	Eh
Electronic Energy	-3382.12185217	Eh
One Electron Energy	-6018.60610680	Eh
Two Electron Energy	2636.48425464	Eh
Potential Energy	-2230.67230814	Eh
Kinetic Energy	1112.81638859	Eh
Virial Ratio	2.00452863
Dispersion correction	-0.025669698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.80372	33.00458	-0.79914
y	-6.61920	5.61557	-1.00363
z	5.07691	-4.59558	0.48133
μ [Debye]			3.48290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85591956	Eh
Final Single Point Energy	-1117.88158926
CPCM Dielectric	-0.02996617	Eh
Nuclear Repulsion	2264.26593261	Eh
Dispersion correction	-0.025669698	Eh

Report data

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