Phenothrin_RR_CONF383_water

Title:	Phenothrin_RR_CONF383_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417205
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_CONF383_water
O	-0.634414	-0.922486	-1.781009
O	-1.499086	0.131606	-0.010714
O	3.572185	2.046559	1.319575
C	-2.595371	-2.786765	0.491386
C	-3.708658	-1.876874	0.066769
C	-2.450954	-1.933800	-0.761866
C	-2.739029	-4.269771	0.260403
C	-1.817012	-2.450967	1.739088
C	-4.972535	-2.399171	-0.508726
C	-1.513918	-0.799613	-0.783273
C	-6.131425	-2.497413	0.148585
C	-7.362253	-3.027572	-0.521448
C	-6.309992	-2.103119	1.582339
C	0.408552	0.048500	-1.858169
C	1.407053	-0.087729	-0.741728
C	2.003002	1.057656	-0.230397
C	1.771768	-1.337027	-0.246359
C	2.980084	0.948556	0.751622
C	2.726942	-1.428390	0.754555
C	3.345806	-0.291449	1.252793
C	3.907366	3.132793	0.551020
C	4.410323	3.008246	-0.738711
C	3.782993	4.381184	1.144877
C	4.775373	4.151476	-1.435697
C	4.164397	5.514066	0.439983
C	4.655632	5.406643	-0.854005
H	-3.805173	-0.983175	0.676274
H	-2.510067	-2.487257	-1.693089
H	-3.324481	-4.723058	1.063138
H	-1.760406	-4.753103	0.251404
H	-3.233195	-4.502574	-0.682234
H	-1.840309	-1.392296	1.988461
H	-0.771878	-2.755137	1.646727
H	-2.241529	-2.991511	2.587391
H	-4.938680	-2.728049	-1.543560
H	-7.738861	-3.912706	-0.002440
H	-7.181315	-3.297208	-1.561810
H	-8.169265	-2.290631	-0.498502
H	-7.054742	-1.308519	1.676922
H	-5.391253	-1.760191	2.055331
H	-6.687152	-2.947490	2.164991
H	-0.001967	1.059535	-1.893866
H	0.889939	-0.143242	-2.817505
H	1.698801	2.029843	-0.600381
H	1.316571	-2.240039	-0.631934
H	3.006022	-2.398528	1.143857
H	4.099186	-0.363939	2.026666
H	4.522376	2.036199	-1.201713
H	3.394671	4.463579	2.152139
H	5.163590	4.054065	-2.441087
H	4.068027	6.485722	0.906513
H	4.945490	6.292224	-1.403448

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	C14	1.427076
O1	C10	1.335703
O2	C10	1.210056
O3	C21	1.372198
O3	C18	1.370680
C4	C7	1.507746
C4	C6	1.522841
C4	C5	1.499203
C4	C8	1.508431
C5	H27	1.086052
C5	C6	1.507215
C5	C9	1.483703
C6	H28	1.084890
C6	C10	1.471351
C7	H30	1.091510
C7	H29	1.092065
C7	H31	1.089478
C8	H32	1.087894
C8	H33	1.092408
C8	H34	1.091797
C9	C11	1.335940
C9	H35	1.086365
C11	C12	1.498316
C11	C13	1.497666
C12	H37	1.089860
C12	H36	1.093007
C12	H38	1.093104
C13	H40	1.088762
C13	H39	1.093155
C13	H41	1.093021
C14	H42	1.091784
C14	H43	1.090332
C14	C15	1.503996
C15	C16	1.388712
C15	C17	1.392535
C16	H44	1.083778
C16	C18	1.389587
C17	H45	1.082268
C17	C19	1.386555
C18	C20	1.386556
C19	H46	1.081947
C19	C20	1.387036
C20	H47	1.082458
C21	C23	1.388026
C21	C22	1.389922
C22	C24	1.387813
C22	H48	1.082498
C23	C25	1.387720
C23	H49	1.082663
C24	H50	1.082132
C24	C26	1.388578
C25	H51	1.082152
C25	C26	1.388257
C26	H52	1.081739

Solvation input


CPCM Dielectric	-0.03167055Eh
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	-1117.85587712	Eh
Nuclear Repulsion	2175.04538779	Eh
Electronic Energy	-3292.90126491	Eh
One Electron Energy	-5840.02342469	Eh
Two Electron Energy	2547.12215978	Eh
Potential Energy	-2230.65534548	Eh
Kinetic Energy	1112.79946837	Eh
Virial Ratio	2.00454386
Dispersion correction	-0.024082127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.31580	31.13563	-0.18016
y	-20.39283	19.44131	-0.95152
z	3.02170	-3.96580	-0.94410
μ [Debye]			3.43770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85587712	Eh
Final Single Point Energy	-1117.87995924
CPCM Dielectric	-0.03167055	Eh
Nuclear Repulsion	2175.04538779	Eh
Dispersion correction	-0.024082127	Eh

Report data

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