Phenothrin_RR_CONF30_water

Title:	Phenothrin_RR_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417217
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_CONF30_water
O	0.670623	-2.261582	-1.360896
O	0.154070	-2.567193	0.790365
O	3.002586	2.132127	-0.070655
C	-2.793496	-2.533050	-0.322792
C	-2.463246	-1.188835	0.247802
C	-1.520378	-1.826519	-0.757656
C	-3.865877	-2.650028	-1.378484
C	-2.736947	-3.733140	0.589880
C	-3.169882	0.048195	-0.140912
C	-0.180148	-2.257747	-0.330829
C	-3.688368	0.960998	0.687280
C	-4.339022	2.199135	0.148044
C	-3.666601	0.870340	2.182152
C	2.035890	-2.581824	-1.090040
C	2.729671	-1.517956	-0.285336
C	2.504195	-0.172436	-0.553556
C	3.633286	-1.880513	0.707104
C	3.170318	0.793731	0.187110
C	4.312277	-0.904144	1.420995
C	4.077308	0.440194	1.174763
C	1.736741	2.647689	-0.189180
C	1.575593	3.718395	-1.058488
C	0.665566	2.177139	0.561358
C	0.331554	4.321538	-1.176496
C	-0.573127	2.788506	0.428277
C	-0.750213	3.857159	-0.439955
H	-2.105708	-1.225536	1.271466
H	-1.556182	-1.414887	-1.760284
H	-3.862363	-1.817235	-2.080245
H	-4.853144	-2.691770	-0.914256
H	-3.733163	-3.567360	-1.954650
H	-2.438454	-4.629352	0.042695
H	-3.729676	-3.918488	1.004284
H	-2.056097	-3.605174	1.427967
H	-3.254994	0.231198	-1.208240
H	-5.376386	2.279425	0.483727
H	-4.332703	2.227484	-0.941337
H	-3.829090	3.095796	0.512169
H	-3.188183	1.753735	2.613635
H	-3.150966	-0.008170	2.564336
H	-4.686004	0.851288	2.576524
H	2.493529	-2.673266	-2.075027
H	2.116311	-3.553038	-0.598045
H	1.813703	0.125981	-1.333666
H	3.803888	-2.927790	0.923157
H	5.014632	-1.189588	2.192782
H	4.590395	1.206584	1.741287
H	2.419348	4.077630	-1.634174
H	0.785741	1.350811	1.250440
H	0.209905	5.155201	-1.855735
H	-1.402940	2.426778	1.020678
H	-1.720604	4.326086	-0.535999

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	1.335988
O1	C14	1.428241
O2	C10	1.210180
O3	C18	1.373274
O3	C21	1.371939
C4	C8	1.508769
C4	C5	1.497183
C4	C6	1.519580
C4	C7	1.509361
C5	H27	1.084928
C5	C6	1.518745
C5	C9	1.476711
C6	H28	1.084429
C6	C10	1.471175
C7	H31	1.091365
C7	H29	1.089048
C7	H30	1.091763
C8	H32	1.091653
C8	H33	1.091602
C8	H34	1.087346
C9	H35	1.086243
C9	C11	1.337138
C11	C13	1.497777
C11	C12	1.499036
C12	H38	1.093901
C12	H37	1.089768
C12	H36	1.093277
C13	H40	1.087991
C13	H39	1.093365
C13	H41	1.093195
C14	C15	1.503561
C14	H43	1.091688
C14	H42	1.089952
C15	C17	1.390289
C15	C16	1.390398
C16	H44	1.083699
C16	C18	1.387726
C17	H45	1.082854
C17	C19	1.387071
C18	C20	1.386751
C19	H46	1.081867
C19	C20	1.386754
C20	H47	1.082387
C21	C22	1.388552
C21	C23	1.390015
C22	C24	1.387566
C22	H48	1.082768
C23	H49	1.082633
C23	C25	1.387747
C24	C26	1.388654
C24	H50	1.082201
C25	C26	1.388238
C25	H51	1.081839
C26	H52	1.082024

Solvation input


CPCM Dielectric	-0.03136953Eh
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	-1117.85705338	Eh
Nuclear Repulsion	2321.54839069	Eh
Electronic Energy	-3439.40544407	Eh
One Electron Energy	-6132.99687283	Eh
Two Electron Energy	2693.59142876	Eh
Potential Energy	-2230.65909078	Eh
Kinetic Energy	1112.80203740	Eh
Virial Ratio	2.00454260
Dispersion correction	-0.027045576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.51937	28.62103	-0.89834
y	-3.59736	3.48806	-0.10930
z	2.56643	-3.27519	-0.70875
μ [Debye]			2.92174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85705338	Eh
Final Single Point Energy	-1117.88409896
CPCM Dielectric	-0.03136953	Eh
Nuclear Repulsion	2321.54839069	Eh
Dispersion correction	-0.027045576	Eh

Report data

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