Phenothrin_RR_CONF224_water

Title:	Phenothrin_RR_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417230
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_CONF224_water
O	-0.039694	-2.639488	0.661894
O	-0.394626	-1.945180	-1.433724
O	2.474934	1.626948	1.338501
C	-2.365788	-0.061861	0.248991
C	-3.113293	-0.994327	-0.644651
C	-2.043001	-1.553109	0.260448
C	-3.031640	0.459146	1.498069
C	-1.400975	0.924734	-0.364227
C	-4.537916	-1.347664	-0.405809
C	-0.773156	-2.051603	-0.289227
C	-5.069509	-2.553931	-0.619451
C	-6.519979	-2.826705	-0.364094
C	-4.281579	-3.724691	-1.120830
C	1.306154	-2.983124	0.333407
C	2.151092	-1.764696	0.082464
C	1.934324	-0.596560	0.806119
C	3.160572	-1.800959	-0.870671
C	2.718128	0.519551	0.565610
C	3.953468	-0.681777	-1.086924
C	3.740511	0.487894	-0.374687
C	2.412385	2.868715	0.761420
C	1.914141	3.078024	-0.519290
C	2.821916	3.939067	1.545646
C	1.842138	4.373747	-1.012417
C	2.733436	5.228534	1.042526
C	2.249784	5.452720	-0.239639
H	-2.820980	-0.938430	-1.691091
H	-2.382489	-2.077201	1.147104
H	-2.281405	0.738386	2.240046
H	-3.693223	-0.274965	1.957820
H	-3.623207	1.350049	1.277026
H	-0.603515	1.180831	0.336588
H	-1.929287	1.848469	-0.608788
H	-0.942035	0.562672	-1.282369
H	-5.186464	-0.551803	-0.049920
H	-7.025509	-3.149554	-1.277615
H	-7.043002	-1.951320	0.020298
H	-6.641408	-3.638240	0.357948
H	-4.281712	-4.533310	-0.385215
H	-3.246354	-3.482029	-1.352775
H	-4.738926	-4.133853	-2.025120
H	1.340704	-3.663040	-0.520232
H	1.669761	-3.529068	1.204276
H	1.152577	-0.537313	1.553855
H	3.325292	-2.701471	-1.448878
H	4.743221	-0.716665	-1.825794
H	4.360890	1.357006	-0.552490
H	1.579662	2.249692	-1.130980
H	3.203018	3.761380	2.543333
H	1.456455	4.536430	-2.010404
H	3.052061	6.060177	1.657188
H	2.187979	6.458915	-0.631803

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	1.427339
O1	C10	1.337238
O2	C10	1.210159
O3	C21	1.370737
O3	C18	1.372163
C4	C7	1.508311
C4	C5	1.492264
C4	C8	1.510056
C4	C6	1.525825
C5	C9	1.487092
C5	H27	1.087938
C5	C6	1.508962
C6	H28	1.084474
C6	C10	1.470763
C7	H29	1.091493
C7	H31	1.092025
C7	H30	1.089946
C8	H33	1.091884
C8	H34	1.088439
C8	H32	1.092094
C9	H35	1.086585
C9	C11	1.335408
C11	C13	1.497629
C11	C12	1.497824
C12	H37	1.089775
C12	H38	1.093014
C12	H36	1.092846
C13	H39	1.093158
C13	H40	1.088290
C13	H41	1.092850
C14	C15	1.503815
C14	H43	1.090265
C14	H42	1.091870
C15	C16	1.391117
C15	C17	1.388824
C16	C18	1.384882
C16	H44	1.083396
C17	H45	1.082764
C17	C19	1.388531
C18	C20	1.389398
C19	C20	1.385916
C19	H46	1.082061
C20	H47	1.082515
C21	C23	1.388661
C21	C22	1.390063
C22	C24	1.388257
C22	H48	1.082670
C23	H49	1.082678
C23	C25	1.386969
C24	H50	1.082218
C24	C26	1.388360
C25	H51	1.082110
C25	C26	1.388570
C26	H52	1.081684

Solvation input


CPCM Dielectric	-0.02955733Eh
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	-1117.85474544	Eh
Nuclear Repulsion	2270.44009268	Eh
Electronic Energy	-3388.29483812	Eh
One Electron Energy	-6030.81548651	Eh
Two Electron Energy	2642.52064838	Eh
Potential Energy	-2230.65639782	Eh
Kinetic Energy	1112.80165238	Eh
Virial Ratio	2.00454087
Dispersion correction	-0.026541853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.70003	26.48560	-0.21443
y	-5.43318	5.34521	-0.08796
z	-2.14922	2.57961	0.43038
μ [Debye]			1.24249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85474544	Eh
Final Single Point Energy	-1117.88128729
CPCM Dielectric	-0.02955733	Eh
Nuclear Repulsion	2270.44009268	Eh
Dispersion correction	-0.026541853	Eh

Report data

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