Phenothrin_RS_CONF108_water

Title:	Phenothrin_RS_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405886
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_CONF108_water
O	-1.859506	0.503066	-1.154348
O	-2.475358	2.308381	-0.001669
O	2.836376	1.224992	0.857099
C	-4.195901	-0.839250	0.415345
C	-2.878514	-1.302430	0.934871
C	-3.151123	0.196858	0.800242
C	-5.377642	-0.921919	1.351625
C	-4.578419	-1.056495	-1.027095
C	-1.900340	-2.046751	0.109787
C	-2.480987	1.103451	-0.145792
C	-0.651830	-2.307194	0.504572
C	0.281891	-3.122894	-0.332573
C	-0.107624	-1.797963	1.808331
C	-1.133522	1.324525	-2.069439
C	0.074857	1.966381	-1.446193
C	0.901361	1.244667	-0.589979
C	0.380648	3.287724	-1.750309
C	2.026019	1.856388	-0.052117
C	1.509922	3.884278	-1.209589
C	2.341813	3.171907	-0.360695
C	3.247590	-0.067574	0.663293
C	3.515158	-0.806407	1.808772
C	3.455555	-0.616414	-0.596178
C	3.990011	-2.103984	1.691763
C	3.921699	-1.920558	-0.696423
C	4.189436	-2.670882	0.440183
H	-2.884778	-1.600861	1.980100
H	-3.360810	0.707968	1.732782
H	-5.854553	-1.900975	1.276809
H	-6.126817	-0.167259	1.106064
H	-5.081475	-0.774676	2.390871
H	-3.744131	-1.024570	-1.722205
H	-5.303306	-0.304550	-1.343855
H	-5.053488	-2.033434	-1.134794
H	-2.236959	-2.435457	-0.845686
H	-0.195065	-3.487541	-1.242483
H	0.659079	-3.985759	0.222658
H	1.158798	-2.536521	-0.620528
H	-0.471828	-2.390146	2.652133
H	-0.394965	-0.762256	1.997122
H	0.980474	-1.849577	1.830528
H	-1.785648	2.080221	-2.511190
H	-0.833641	0.640854	-2.863648
H	0.666714	0.216987	-0.335139
H	-0.270873	3.852913	-2.404796
H	1.743940	4.913631	-1.446168
H	3.221290	3.632991	0.070286
H	3.351910	-0.366107	2.784163
H	3.263114	-0.044225	-1.494380
H	4.196304	-2.675029	2.587441
H	4.078893	-2.348277	-1.677976
H	4.552113	-3.685884	0.351502

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	1.328114
O1	C14	1.428019
O2	C10	1.213532
O3	C21	1.370177
O3	C18	1.371865
C4	C5	1.489950
C4	C7	1.509956
C4	C8	1.508028
C4	C6	1.520930
C5	H27	1.087016
C5	C9	1.480406
C5	C6	1.529806
C6	C10	1.471725
C6	H28	1.083897
C7	H31	1.090609
C7	H29	1.091601
C7	H30	1.091364
C8	H32	1.086386
C8	H34	1.091650
C8	H33	1.091430
C9	H35	1.085050
C9	C11	1.335089
C11	C13	1.501754
C11	C12	1.495999
C12	H38	1.093489
C12	H37	1.093201
C12	H36	1.090133
C13	H41	1.089548
C13	H39	1.093310
C13	H40	1.091282
C14	H43	1.090001
C14	H42	1.091553
C14	C15	1.503527
C15	C17	1.389943
C15	C16	1.391791
C16	C18	1.388652
C16	H44	1.084495
C17	C19	1.386908
C17	H45	1.082715
C18	C20	1.387637
C19	C20	1.385690
C19	H46	1.081805
C20	H47	1.082508
C21	C22	1.389096
C21	C23	1.389511
C22	H48	1.082544
C22	C24	1.386680
C23	C25	1.388572
C23	H49	1.082220
C24	C26	1.388379
C24	H50	1.082076
C25	H51	1.082174
C25	C26	1.387999
C26	H52	1.081493

Solvation input


CPCM Dielectric	-0.03243193Eh
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	-1117.84967306	Eh
Nuclear Repulsion	2364.82696114	Eh
Electronic Energy	-3482.67663421	Eh
One Electron Energy	-6219.40055800	Eh
Two Electron Energy	2736.72392380	Eh
Potential Energy	-2230.66934672	Eh
Kinetic Energy	1112.81967366	Eh
Virial Ratio	2.00452005
Dispersion correction	-0.030146842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.82949	14.80759	-0.02189
y	-17.38101	15.79047	-1.59054
z	1.28029	-2.03501	-0.75472
μ [Debye]			4.47521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84967306	Eh
Final Single Point Energy	-1117.8798199
CPCM Dielectric	-0.03243193	Eh
Nuclear Repulsion	2364.82696114	Eh
Dispersion correction	-0.030146842	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License