Phenothrin_RS_CONF25_water

Title:	Phenothrin_RS_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416790
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_CONF25_water
O	-2.278414	1.902835	-0.502648
O	-2.362971	0.046433	-1.753490
O	2.715416	0.074420	-1.065685
C	-4.490193	-1.003733	0.211830
C	-3.202722	-1.259001	0.912049
C	-3.503766	0.141133	0.351129
C	-5.721019	-0.860814	1.077998
C	-4.799093	-1.639606	-1.121723
C	-2.114614	-2.086802	0.338646
C	-2.680700	0.651744	-0.754304
C	-0.833489	-1.985775	0.703819
C	0.232177	-2.825091	0.071334
C	-0.355824	-0.994178	1.720834
C	-1.452332	2.583039	-1.459024
C	0.002744	2.501921	-1.091471
C	0.707824	1.304372	-1.205790
C	0.663450	3.636074	-0.634643
C	2.051375	1.261473	-0.875753
C	2.014463	3.582455	-0.314951
C	2.720054	2.397707	-0.436280
C	3.434705	-0.481296	-0.040966
C	4.412192	-1.399084	-0.406213
C	3.190176	-0.206786	1.298973
C	5.149877	-2.040369	0.576826
C	3.943382	-0.851934	2.270865
C	4.924352	-1.768203	1.919867
H	-3.261531	-1.273248	1.997123
H	-3.757743	0.886998	1.094667
H	-6.478612	-0.251654	0.581683
H	-5.493673	-0.394075	2.037050
H	-6.160942	-1.839136	1.279984
H	-5.338232	-2.573694	-0.954001
H	-3.925418	-1.872954	-1.721985
H	-5.447603	-0.992272	-1.714131
H	-2.380911	-2.811004	-0.424877
H	0.741038	-3.446091	0.812755
H	1.001645	-2.193639	-0.381084
H	-0.165431	-3.478909	-0.704781
H	0.027677	-0.095906	1.229814
H	0.465351	-1.401866	2.310904
H	-1.137138	-0.676921	2.408474
H	-1.782797	3.620419	-1.436449
H	-1.628992	2.198791	-2.463486
H	0.223976	0.405594	-1.567101
H	0.124026	4.569865	-0.537404
H	2.524049	4.473202	0.027451
H	3.775016	2.359392	-0.196081
H	4.589667	-1.609802	-1.453201
H	2.422516	0.494738	1.596808
H	5.909904	-2.754123	0.287270
H	3.751522	-0.633645	3.313221
H	5.506439	-2.265422	2.683923

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	C10	1.338056
O1	C14	1.435181
O2	C10	1.210672
O3	C21	1.369761
O3	C18	1.373361
C4	C7	1.511822
C4	C5	1.487632
C4	C8	1.509343
C4	C6	1.517617
C5	C9	1.482574
C5	H27	1.086760
C5	C6	1.538062
C6	H28	1.083359
C6	C10	1.469743
C7	H29	1.091491
C7	H30	1.090556
C7	H31	1.091533
C8	H33	1.085391
C8	H34	1.091125
C8	H32	1.091477
C9	C11	1.335979
C9	H35	1.085518
C11	C13	1.498582
C11	C12	1.496707
C12	H36	1.092834
C12	H37	1.093387
C12	H38	1.089920
C13	H39	1.093191
C13	H41	1.088096
C13	H40	1.090285
C14	H43	1.089862
C14	C15	1.502971
C14	H42	1.088978
C15	C16	1.394392
C15	C17	1.389794
C16	C18	1.384158
C16	H44	1.082800
C17	H45	1.082774
C17	C19	1.389357
C18	C20	1.389711
C19	C20	1.384271
C19	H46	1.081826
C20	H47	1.082640
C21	C23	1.389456
C21	C22	1.389684
C22	H48	1.082628
C22	C24	1.386287
C23	H49	1.081732
C23	C25	1.388564
C24	H50	1.082094
C24	C26	1.388775
C25	C26	1.387462
C25	H51	1.082112
C26	H52	1.081588

Solvation input


CPCM Dielectric	-0.02919869Eh
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	-1117.85183032	Eh
Nuclear Repulsion	2332.23705025	Eh
Electronic Energy	-3450.08888057	Eh
One Electron Energy	-6154.56646127	Eh
Two Electron Energy	2704.47758070	Eh
Potential Energy	-2230.65718675	Eh
Kinetic Energy	1112.80535643	Eh
Virial Ratio	2.00453491
Dispersion correction	-0.029131770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.27149	15.26221	-0.00928
y	-11.13189	12.04180	0.90991
z	8.08504	-6.66892	1.41612
μ [Debye]			4.27854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85183032	Eh
Final Single Point Energy	-1117.88096209
CPCM Dielectric	-0.02919869	Eh
Nuclear Repulsion	2332.23705025	Eh
Dispersion correction	-0.029131770	Eh

Report data

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