Phenothrin_RS_CONF302_water

Title:	Phenothrin_RS_CONF302_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409962
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_CONF302_water
O	-1.712183	1.473989	-0.528053
O	-2.511370	-0.304837	-1.628238
O	3.220794	1.560377	0.775261
C	-4.237700	-0.804031	0.912312
C	-2.940649	-1.469905	1.208033
C	-2.952349	-0.020081	0.714363
C	-5.069191	-0.349745	2.089165
C	-5.077521	-1.247676	-0.259769
C	-2.413772	-2.590405	0.388581
C	-2.399367	0.327589	-0.603016
C	-1.119577	-2.835532	0.169211
C	-0.673536	-4.020146	-0.631716
C	-0.016335	-1.962259	0.680832
C	-1.017329	1.953050	-1.681522
C	0.311165	2.502663	-1.252712
C	1.138837	1.750299	-0.424811
C	0.739229	3.741265	-1.714207
C	2.388159	2.240446	-0.076645
C	1.992084	4.220813	-1.356317
C	2.825991	3.473957	-0.540189
C	3.339878	0.196473	0.665694
C	3.394177	-0.532918	1.844664
C	3.468195	-0.433618	-0.566250
C	3.591127	-1.905964	1.788759
C	3.649874	-1.808679	-0.606738
C	3.713825	-2.550307	0.565769
H	-2.681714	-1.524383	2.262464
H	-2.743629	0.718333	1.479128
H	-4.448605	-0.027783	2.926157
H	-5.707502	-1.162313	2.441465
H	-5.716171	0.484571	1.812005
H	-5.780641	-2.014067	0.072180
H	-4.506214	-1.666523	-1.082936
H	-5.664633	-0.414318	-0.649432
H	-3.146124	-3.274678	-0.030723
H	-0.085987	-3.705558	-1.498020
H	-1.513006	-4.615084	-0.990771
H	-0.024967	-4.671675	-0.040721
H	0.584592	-1.580196	-0.148879
H	0.664572	-2.535775	1.314454
H	-0.372997	-1.112187	1.259359
H	-1.621606	2.725913	-2.159636
H	-0.871132	1.150073	-2.404858
H	0.810149	0.786279	-0.054280
H	0.094001	4.332150	-2.352140
H	2.323781	5.185189	-1.717357
H	3.803814	3.843519	-0.259374
H	3.292333	-0.028497	2.797103
H	3.433884	0.135926	-1.486321
H	3.637072	-2.472903	2.709175
H	3.750403	-2.299991	-1.565552
H	3.858314	-3.621538	0.525646

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	1.338684
O1	C14	1.429270
O2	C10	1.209788
O3	C21	1.373470
O3	C18	1.371685
C4	C6	1.518515
C4	C7	1.510873
C4	C5	1.487676
C4	C8	1.508607
C5	C9	1.484797
C5	H27	1.087125
C5	C6	1.531612
C6	H28	1.083367
C6	C10	1.470425
C7	H29	1.090570
C7	H31	1.091551
C7	H30	1.091706
C8	H32	1.091752
C8	H33	1.086015
C8	H34	1.091340
C9	C11	1.335347
C9	H35	1.086455
C11	C12	1.497914
C11	C13	1.497166
C12	H38	1.092889
C12	H37	1.089762
C12	H36	1.093006
C13	H40	1.092718
C13	H39	1.093392
C13	H41	1.088358
C14	H42	1.091357
C14	H43	1.090578
C14	C15	1.500283
C15	C16	1.391586
C15	C17	1.389371
C16	C18	1.386459
C16	H44	1.083819
C17	C19	1.388415
C17	H45	1.082785
C18	C20	1.388567
C19	H46	1.081847
C19	C20	1.385373
C20	H47	1.082391
C21	C23	1.389664
C21	C22	1.387418
C22	C24	1.388225
C22	H48	1.082568
C23	H49	1.082630
C23	C25	1.387602
C24	H50	1.081987
C24	C26	1.387781
C25	C26	1.388839
C25	H51	1.082043
C26	H52	1.081676

Solvation input


CPCM Dielectric	-0.03075231Eh
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	-1117.85287677	Eh
Nuclear Repulsion	2316.94614510	Eh
Electronic Energy	-3434.79902187	Eh
One Electron Energy	-6123.66680653	Eh
Two Electron Energy	2688.86778466	Eh
Potential Energy	-2230.65545770	Eh
Kinetic Energy	1112.80258093	Eh
Virial Ratio	2.00453836
Dispersion correction	-0.028013464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.27372	17.33759	0.06387
y	-16.29655	16.37702	0.08047
z	3.16109	-2.71058	0.45051
μ [Debye]			1.17450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85287677	Eh
Final Single Point Energy	-1117.88089023
CPCM Dielectric	-0.03075231	Eh
Nuclear Repulsion	2316.9461451	Eh
Dispersion correction	-0.028013464	Eh

Report data

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