Phenothrin_RS_CONF68_water

Title:	Phenothrin_RS_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409911
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_CONF68_water
O	-1.894602	1.003360	1.396184
O	-0.739817	-0.528694	2.544295
O	3.202030	0.954476	-0.147477
C	-3.569424	-1.175081	0.154063
C	-2.275850	-1.368309	-0.575783
C	-2.297187	-1.289796	0.961711
C	-4.463463	-2.391362	0.252205
C	-4.362281	0.103901	0.031219
C	-1.646017	-0.326059	-1.405474
C	-1.572470	-0.245087	1.708312
C	-0.863776	-0.535363	-2.471851
C	-0.271165	0.625313	-3.212863
C	-0.466380	-1.875039	-3.011782
C	-1.101916	2.095794	1.899308
C	0.001659	2.389676	0.925535
C	1.135224	1.585232	0.910715
C	-0.133619	3.402654	-0.018519
C	2.088853	1.752584	-0.081768
C	0.856428	3.598666	-0.971696
C	1.962870	2.763824	-1.023631
C	3.080233	-0.388300	0.121632
C	4.149825	-1.002958	0.755898
C	1.963470	-1.124373	-0.258592
C	4.100700	-2.367150	1.009087
C	1.924415	-2.484538	0.010678
C	2.987931	-3.112920	0.645467
H	-2.099824	-2.382631	-0.915167
H	-2.149619	-2.252353	1.437706
H	-5.123372	-2.322069	1.119182
H	-3.888460	-3.313480	0.344654
H	-5.090429	-2.477799	-0.637056
H	-3.773528	0.982091	-0.214182
H	-4.904104	0.311946	0.955255
H	-5.105177	-0.016519	-0.759509
H	-1.834890	0.706361	-1.135789
H	-0.555612	1.582443	-2.776391
H	-0.582299	0.622986	-4.260894
H	0.820891	0.566927	-3.215832
H	0.608388	-2.032994	-2.883557
H	-0.655834	-1.923040	-4.086938
H	-0.981227	-2.714630	-2.549204
H	-0.722741	1.875494	2.896565
H	-1.790165	2.935564	1.972950
H	1.263018	0.818505	1.662976
H	-1.011927	4.035880	-0.010160
H	0.754971	4.392091	-1.700209
H	2.719400	2.894675	-1.786762
H	5.014032	-0.419469	1.047123
H	1.124177	-0.653203	-0.755185
H	4.936564	-2.844040	1.503816
H	1.051652	-3.053271	-0.284404
H	2.949862	-4.173789	0.853182

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	1.326579
O1	C14	1.440450
O2	C10	1.213512
O3	C21	1.374882
O3	C18	1.371298
C4	C6	1.511305
C4	C7	1.512705
C4	C5	1.497780
C4	C8	1.509804
C5	C9	1.473554
C5	H27	1.083981
C5	C6	1.539645
C6	H28	1.083911
C6	C10	1.474464
C7	H29	1.091756
C7	H30	1.090631
C7	H31	1.091487
C8	H33	1.091191
C8	H32	1.085389
C8	H34	1.091625
C9	H35	1.083648
C9	C11	1.338981
C11	C13	1.498059
C11	C12	1.499152
C12	H36	1.089732
C12	H38	1.093620
C12	H37	1.093242
C13	H39	1.093855
C13	H41	1.088099
C13	H40	1.092775
C14	H42	1.089416
C14	H43	1.088266
C14	C15	1.500826
C15	C16	1.390079
C15	C17	1.391281
C16	C18	1.386520
C16	H44	1.081711
C17	C19	1.388222
C17	H45	1.082807
C18	C20	1.387654
C19	C20	1.387037
C19	H46	1.081919
C20	H47	1.082510
C21	C23	1.390515
C21	C22	1.387128
C22	H48	1.082647
C22	C24	1.388358
C23	H49	1.083060
C23	C25	1.387112
C24	C26	1.388037
C24	H50	1.082058
C25	C26	1.388844
C25	H51	1.082703
C26	H52	1.081683

Solvation input


CPCM Dielectric	-0.03038484Eh
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	-1117.84983739	Eh
Nuclear Repulsion	2418.23667448	Eh
Electronic Energy	-3536.08651187	Eh
One Electron Energy	-6326.25349555	Eh
Two Electron Energy	2790.16698368	Eh
Potential Energy	-2230.65400228	Eh
Kinetic Energy	1112.80416488	Eh
Virial Ratio	2.00453420
Dispersion correction	-0.031860377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.16603	16.95766	-1.20837
y	-8.11148	8.32373	0.21224
z	-13.42646	12.25986	-1.16659
μ [Debye]			4.30319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84983739	Eh
Final Single Point Energy	-1117.88169777
CPCM Dielectric	-0.03038484	Eh
Nuclear Repulsion	2418.23667448	Eh
Dispersion correction	-0.031860377	Eh

Report data

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