Phenothrin_RS_CONF20_water

Title:	Phenothrin_RS_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409996
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_CONF20_water
O	-2.072791	1.344835	-0.532896
O	-1.624636	1.826286	1.593906
O	2.942622	0.772025	-0.620123
C	-3.425112	-1.207584	0.408853
C	-1.985213	-1.606435	0.318919
C	-2.386831	-0.345868	1.100777
C	-4.292489	-2.006807	1.353654
C	-4.185750	-0.744671	-0.810242
C	-1.208123	-1.565962	-0.932372
C	-1.994544	1.031080	0.755895
C	-0.300580	-2.468986	-1.323997
C	0.424432	-2.296893	-2.624740
C	0.067138	-3.711301	-0.571724
C	-1.599015	2.627435	-0.940861
C	-0.113131	2.781947	-0.766049
C	0.731077	1.680501	-0.809049
C	0.426837	4.050636	-0.577942
C	2.091634	1.850502	-0.603026
C	1.795331	4.210670	-0.424589
C	2.639213	3.108639	-0.416828
C	2.728865	-0.283690	0.227426
C	1.915044	-0.220043	1.353223
C	3.425053	-1.449896	-0.071529
C	1.807363	-1.335684	2.174321
C	3.315475	-2.548736	0.765607
C	2.505808	-2.500304	1.893102
H	-1.704570	-2.406156	0.995054
H	-2.345578	-0.480488	2.175235
H	-5.145802	-1.416220	1.692745
H	-3.741144	-2.333626	2.235974
H	-4.680846	-2.896404	0.854440
H	-4.940131	-0.005086	-0.536708
H	-4.710940	-1.598490	-1.242517
H	-3.568984	-0.318837	-1.595741
H	-1.398785	-0.743316	-1.610152
H	1.498604	-2.179550	-2.456014
H	0.074538	-1.427310	-3.180802
H	0.306881	-3.176903	-3.262435
H	1.149364	-3.848196	-0.557143
H	-0.346226	-4.589698	-1.074322
H	-0.283294	-3.727100	0.457842
H	-2.131339	3.421704	-0.413992
H	-1.870364	2.694235	-1.994359
H	0.341225	0.683214	-0.976474
H	-0.225235	4.914497	-0.541597
H	2.209194	5.199529	-0.279536
H	3.704384	3.224647	-0.264595
H	1.366758	0.677528	1.606724
H	4.055608	-1.490055	-0.950700
H	1.172237	-1.281218	3.048838
H	3.863253	-3.451140	0.527707
H	2.417635	-3.361756	2.541124

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	1.328739
O1	C14	1.426871
O2	C10	1.213032
O3	C18	1.373894
O3	C21	1.370608
C4	C7	1.511208
C4	C8	1.509653
C4	C5	1.496823
C4	C6	1.516358
C5	C9	1.473511
C5	H27	1.084192
C5	C6	1.536759
C6	H28	1.083644
C6	C10	1.472691
C7	H30	1.090541
C7	H29	1.091750
C7	H31	1.091521
C8	H33	1.091647
C8	H32	1.091283
C8	H34	1.085700
C9	H35	1.082813
C9	C11	1.338827
C11	C13	1.498158
C11	C12	1.499063
C12	H37	1.089865
C12	H38	1.093111
C12	H36	1.093656
C13	H39	1.090947
C13	H40	1.093186
C13	H41	1.087685
C14	C15	1.504089
C14	H43	1.089931
C14	H42	1.091706
C15	C16	1.388423
C15	C17	1.391590
C16	H44	1.083788
C16	C18	1.386528
C17	C19	1.386327
C17	H45	1.082947
C18	C20	1.384710
C19	C20	1.388045
C19	H46	1.081742
C20	H47	1.082230
C21	C22	1.390602
C21	C23	1.390715
C22	H48	1.081903
C22	C24	1.389407
C23	C25	1.385732
C23	H49	1.082661
C24	H50	1.082188
C24	C26	1.386813
C25	C26	1.388939
C25	H51	1.082123
C26	H52	1.081576

Solvation input


CPCM Dielectric	-0.03184382Eh
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	-1117.85108574	Eh
Nuclear Repulsion	2414.69911425	Eh
Electronic Energy	-3532.55019998	Eh
One Electron Energy	-6319.35036225	Eh
Two Electron Energy	2786.80016226	Eh
Potential Energy	-2230.66350301	Eh
Kinetic Energy	1112.81241727	Eh
Virial Ratio	2.00452787
Dispersion correction	-0.031432647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.12515	13.27124	-0.85390
y	-19.15381	18.27243	-0.88138
z	-4.21593	3.39578	-0.82016
μ [Debye]			3.75174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85108574	Eh
Final Single Point Energy	-1117.88251838
CPCM Dielectric	-0.03184382	Eh
Nuclear Repulsion	2414.69911425	Eh
Dispersion correction	-0.031432647	Eh

Report data

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