Phenothrin_RS_CONF78_water

Title:	Phenothrin_RS_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445866
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_CONF78_water
O	-1.137509	0.008608	2.003915
O	-2.733221	1.238929	1.034809
O	3.610412	0.895727	-0.351323
C	-4.136328	-1.438727	0.338890
C	-3.098736	-1.272356	-0.715886
C	-2.710816	-1.143619	0.765550
C	-4.590575	-2.849862	0.633299
C	-5.246616	-0.430207	0.505069
C	-3.071239	-0.107367	-1.634329
C	-2.240597	0.156972	1.261421
C	-1.971077	0.381382	-2.212944
C	-2.032434	1.544800	-3.153304
C	-0.598473	-0.162348	-1.966600
C	-0.437736	1.192174	2.421724
C	0.429870	1.708351	1.308975
C	1.611095	1.034097	1.009790
C	0.062097	2.822322	0.562150
C	2.407348	1.470598	-0.039286
C	0.872576	3.255389	-0.478436
C	2.040624	2.579088	-0.791444
C	3.818222	-0.450399	-0.184614
C	2.865608	-1.400624	-0.531411
C	5.065982	-0.835821	0.283782
C	3.173630	-2.746746	-0.394137
C	5.364429	-2.185839	0.402361
C	4.419656	-3.146704	0.070293
H	-2.724282	-2.198335	-1.144272
H	-2.163725	-1.990028	1.163450
H	-4.965328	-2.935204	1.654843
H	-3.782195	-3.571775	0.511542
H	-5.398502	-3.138506	-0.041724
H	-5.580517	-0.396857	1.543498
H	-6.101606	-0.736450	-0.101154
H	-4.983626	0.580577	0.208054
H	-4.023690	0.360065	-1.866351
H	-1.450438	2.385057	-2.764270
H	-3.053261	1.888584	-3.318403
H	-1.597829	1.291882	-4.123476
H	-0.180188	-0.585533	-2.883890
H	-0.572682	-0.935520	-1.200544
H	0.081731	0.637488	-1.663224
H	0.168678	0.869377	3.266658
H	-1.132091	1.954455	2.775822
H	1.905043	0.181433	1.610711
H	-0.848026	3.358716	0.795976
H	0.589398	4.123293	-1.059123
H	2.670635	2.912773	-1.606036
H	1.895184	-1.105948	-0.910455
H	5.799893	-0.084756	0.546233
H	2.431218	-3.486871	-0.661838
H	6.340054	-2.483300	0.763361
H	4.652909	-4.198254	0.169533

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	1.337951
O1	C14	1.437037
O2	C10	1.210232
O3	C18	1.369382
O3	C21	1.372236
C4	C8	1.509128
C4	C5	1.488902
C4	C7	1.511396
C4	C6	1.516975
C5	C9	1.483743
C5	H27	1.086815
C5	C6	1.536785
C6	H28	1.083532
C6	C10	1.469194
C7	H30	1.090624
C7	H29	1.091456
C7	H31	1.091658
C8	H32	1.091301
C8	H33	1.091924
C8	H34	1.085848
C9	C11	1.335675
C9	H35	1.086043
C11	C12	1.497192
C11	C13	1.496786
C12	H37	1.089740
C12	H36	1.093663
C12	H38	1.092741
C13	H40	1.088716
C13	H39	1.093375
C13	H41	1.092910
C14	H42	1.088967
C14	C15	1.502461
C14	H43	1.090223
C15	C16	1.392632
C15	C17	1.390660
C16	H44	1.083765
C16	C18	1.387484
C17	C19	1.388252
C17	H45	1.081997
C18	C20	1.388877
C19	C20	1.385530
C19	H46	1.081963
C20	H47	1.082506
C21	C22	1.389485
C21	C23	1.387390
C22	C24	1.387720
C22	H48	1.082696
C23	C25	1.387689
C23	H49	1.082407
C24	C26	1.388612
C24	H50	1.081954
C25	C26	1.387850
C25	H51	1.081965
C26	H52	1.081671

Solvation input


CPCM Dielectric	-0.02999478Eh
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	-1117.85332079	Eh
Nuclear Repulsion	2335.00564273	Eh
Electronic Energy	-3452.85896352	Eh
One Electron Energy	-6159.95201086	Eh
Two Electron Energy	2707.09304734	Eh
Potential Energy	-2230.65279052	Eh
Kinetic Energy	1112.79946973	Eh
Virial Ratio	2.00454156
Dispersion correction	-0.028835040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.49929	20.81484	0.31555
y	-7.00172	5.81623	-1.18550
z	-8.06571	8.15766	0.09195
μ [Debye]			3.12696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85332079	Eh
Final Single Point Energy	-1117.88215583
CPCM Dielectric	-0.02999478	Eh
Nuclear Repulsion	2335.00564273	Eh
Dispersion correction	-0.028835040	Eh

Report data

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