Phenothrin_RR_CONF84_water

Title:	Phenothrin_RR_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410364
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_CONF84_water
O	-0.090011	-1.976563	-0.207486
O	0.220383	-1.490011	1.947593
O	3.432089	1.634173	-0.838769
C	-2.154606	0.336772	-0.143739
C	-2.823582	-1.003138	-0.123059
C	-1.736522	-0.692127	0.894790
C	-2.877691	1.545567	0.401881
C	-1.275417	0.681142	-1.320416
C	-4.203900	-1.209634	0.353803
C	-0.448445	-1.406112	0.940079
C	-5.120127	-2.023766	-0.182045
C	-6.484756	-2.143969	0.427838
C	-4.907329	-2.882785	-1.390821
C	1.150969	-2.680908	-0.244118
C	2.349925	-1.784863	-0.100789
C	2.317662	-0.470916	-0.546629
C	3.521384	-2.293507	0.451222
C	3.440652	0.331195	-0.403568
C	4.647993	-1.491378	0.553574
C	4.613795	-0.167177	0.139541
C	2.367155	2.433316	-0.498328
C	1.914499	3.332395	-1.453225
C	1.789902	2.390401	0.765791
C	0.878372	4.200448	-1.136320
C	0.749452	3.258262	1.064895
C	0.287864	4.164925	0.119173
H	-2.504529	-1.658862	-0.924883
H	-2.088634	-0.465108	1.895100
H	-3.453024	1.331797	1.301449
H	-3.563131	1.948390	-0.346457
H	-2.162768	2.332431	0.650036
H	-0.824864	-0.186785	-1.795660
H	-0.476503	1.365710	-1.026844
H	-1.874800	1.188337	-2.079088
H	-4.490196	-0.649172	1.239126
H	-7.259559	-1.847893	-0.284021
H	-6.593179	-1.528105	1.320242
H	-6.699954	-3.179626	0.703547
H	-4.972328	-3.941230	-1.124225
H	-3.951049	-2.725726	-1.885920
H	-5.693845	-2.704746	-2.128442
H	1.156742	-3.167494	-1.219505
H	1.166722	-3.466607	0.514166
H	1.423006	-0.061634	-0.998820
H	3.550958	-3.316348	0.805906
H	5.556366	-1.891449	0.984175
H	5.482347	0.470362	0.242011
H	2.372579	3.355537	-2.433879
H	2.144901	1.694955	1.515890
H	0.528599	4.901936	-1.882377
H	0.300585	3.225760	2.049090
H	-0.523374	4.838512	0.360758

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	1.427402
O1	C10	1.330712
O2	C10	1.212211
O3	C18	1.373763
O3	C21	1.374269
C4	C6	1.520516
C4	C8	1.508686
C4	C7	1.510542
C4	C5	1.497770
C5	C6	1.521330
C5	C9	1.474895
C5	H27	1.083831
C6	H28	1.084500
C6	C10	1.473421
C7	H31	1.091719
C7	H29	1.089003
C7	H30	1.091835
C8	H33	1.092283
C8	H32	1.087268
C8	H34	1.091829
C9	C11	1.337691
C9	H35	1.086223
C11	C12	1.499539
C11	C13	1.498111
C12	H37	1.089692
C12	H38	1.093120
C12	H36	1.093034
C13	H40	1.088238
C13	H41	1.092882
C13	H39	1.093437
C14	H42	1.090036
C14	C15	1.503641
C14	H43	1.092047
C15	C17	1.391313
C15	C16	1.387902
C16	C18	1.387427
C16	H44	1.082773
C17	H45	1.082995
C17	C19	1.386771
C18	C20	1.385499
C19	H46	1.081950
C19	C20	1.387840
C20	H47	1.082284
C21	C22	1.387468
C21	C23	1.390345
C22	C24	1.388346
C22	H48	1.082615
C23	H49	1.082736
C23	C25	1.387509
C24	C26	1.387885
C24	H50	1.082140
C25	C26	1.389061
C25	H51	1.082210
C26	H52	1.081753

Solvation input


CPCM Dielectric	-0.03239027Eh
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	-1117.85538338	Eh
Nuclear Repulsion	2322.16745806	Eh
Electronic Energy	-3440.02284144	Eh
One Electron Energy	-6133.92563319	Eh
Two Electron Energy	2693.90279175	Eh
Potential Energy	-2230.65251260	Eh
Kinetic Energy	1112.79712923	Eh
Virial Ratio	2.00454553
Dispersion correction	-0.028211483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.27422	30.08858	-1.18564
y	-3.60365	3.29137	-0.31228
z	-3.74186	2.71032	-1.03155
μ [Debye]			4.07272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85538338	Eh
Final Single Point Energy	-1117.88359486
CPCM Dielectric	-0.03239027	Eh
Nuclear Repulsion	2322.16745806	Eh
Dispersion correction	-0.028211483	Eh

Report data

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