Phenothrin_RR_CONF81_water

Title:	Phenothrin_RR_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410365
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_CONF81_water
O	0.696981	-2.197474	-1.237133
O	0.068820	-2.499088	0.887310
O	2.787988	2.058595	0.607667
C	-2.817145	-2.332671	-0.372098
C	-2.464893	-1.010724	0.236460
C	-1.497345	-1.671633	-0.731754
C	-3.836968	-2.398429	-1.482986
C	-2.852813	-3.547087	0.522996
C	-3.116646	0.253528	-0.158516
C	-0.198946	-2.164164	-0.243868
C	-3.550739	1.215431	0.663322
C	-4.199756	2.451596	0.117267
C	-3.436877	1.186102	2.156835
C	2.027550	-2.594808	-0.934649
C	2.849353	-1.505164	-0.297704
C	2.370913	-0.208782	-0.148512
C	4.142678	-1.817253	0.108698
C	3.191688	0.767995	0.404573
C	4.950950	-0.832265	0.655296
C	4.485991	0.464534	0.805860
C	1.580463	2.486916	0.101212
C	1.398488	2.627162	-1.267512
C	0.575209	2.820525	0.994786
C	0.183031	3.098618	-1.742174
C	-0.631705	3.304266	0.507724
C	-0.834170	3.437346	-0.858775
H	-2.156883	-1.077332	1.274180
H	-1.465447	-1.246801	-1.728836
H	-4.848104	-2.397650	-1.071861
H	-3.713904	-3.320209	-2.054245
H	-3.761126	-1.567954	-2.183162
H	-3.873572	-3.705657	0.875658
H	-2.218724	-3.452983	1.401193
H	-2.552094	-4.444710	-0.020414
H	-3.249143	0.407686	-1.225493
H	-3.688837	3.352135	0.468231
H	-5.233765	2.533103	0.462936
H	-4.206733	2.469117	-0.972328
H	-3.093725	0.235740	2.557324
H	-4.400594	1.409425	2.617955
H	-2.746283	1.959449	2.501082
H	2.464161	-2.863725	-1.896738
H	2.036829	-3.494025	-0.314904
H	1.369204	0.047388	-0.465971
H	4.518181	-2.826669	-0.006916
H	5.957965	-1.074296	0.968835
H	5.116766	1.233356	1.233314
H	2.194227	2.369158	-1.955230
H	0.736036	2.709054	2.059565
H	0.034201	3.205188	-2.808597
H	-1.417804	3.570930	1.202344
H	-1.778809	3.808013	-1.234052

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	1.338047
O1	C14	1.421191
O2	C10	1.209726
O3	C21	1.377705
O3	C18	1.367432
C4	C5	1.497320
C4	C8	1.509063
C4	C6	1.519275
C4	C7	1.509449
C5	H27	1.084514
C5	C6	1.519996
C5	C9	1.476185
C6	H28	1.084284
C6	C10	1.471890
C7	H30	1.091403
C7	H29	1.091522
C7	H31	1.088893
C8	H32	1.091542
C8	H34	1.091537
C8	H33	1.087269
C9	H35	1.086168
C9	C11	1.337577
C11	C13	1.498134
C11	C12	1.499167
C12	H36	1.093245
C12	H38	1.089758
C12	H37	1.093300
C13	H39	1.086891
C13	H41	1.092470
C13	H40	1.091446
C14	H43	1.092136
C14	C15	1.506115
C14	H42	1.090211
C15	C16	1.389881
C15	C17	1.391133
C16	H44	1.081584
C16	C18	1.390564
C17	H45	1.083185
C17	C19	1.386461
C18	C20	1.388647
C19	H46	1.082111
C19	C20	1.385837
C20	H47	1.082442
C21	C22	1.387872
C21	C23	1.385751
C22	C24	1.387411
C22	H48	1.082923
C23	C25	1.388480
C23	H49	1.082610
C24	C26	1.389183
C24	H50	1.082019
C25	C26	1.387812
C25	H51	1.082385
C26	H52	1.081929

Solvation input


CPCM Dielectric	-0.03328298Eh
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	-1117.85706828	Eh
Nuclear Repulsion	2337.15209938	Eh
Electronic Energy	-3455.00916766	Eh
One Electron Energy	-6164.27914109	Eh
Two Electron Energy	2709.26997343	Eh
Potential Energy	-2230.65406127	Eh
Kinetic Energy	1112.79699298	Eh
Virial Ratio	2.00454717
Dispersion correction	-0.027505376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.52116	27.58555	-0.93561
y	-2.34878	2.42731	0.07853
z	0.24876	-1.45602	-1.20726
μ [Debye]			3.88740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85706828	Eh
Final Single Point Energy	-1117.88457366
CPCM Dielectric	-0.03328298	Eh
Nuclear Repulsion	2337.15209938	Eh
Dispersion correction	-0.027505376	Eh

Report data

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