Phenothrin_RR_CONF105_water

Title:	Phenothrin_RR_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417276
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_CONF105_water
O	0.739827	-2.344845	-1.043105
O	0.067520	-2.629940	1.072226
O	2.685187	1.999439	0.666219
C	-2.794715	-2.136612	-0.158503
C	-2.266497	-0.866715	0.427677
C	-1.407786	-1.647290	-0.544249
C	-3.836886	-2.037975	-1.245180
C	-2.975911	-3.340320	0.730961
C	-2.769172	0.472108	0.026668
C	-0.162442	-2.262457	-0.057294
C	-3.746131	1.132569	0.653204
C	-4.175920	2.495930	0.207488
C	-4.483220	0.584161	1.835811
C	2.070104	-2.721106	-0.716111
C	2.884577	-1.570371	-0.182491
C	2.353235	-0.297042	-0.023619
C	4.220356	-1.803745	0.133799
C	3.159602	0.733499	0.447639
C	5.011394	-0.768447	0.605191
C	4.491000	0.507948	0.762733
C	1.573635	2.449677	-0.007460
C	0.552998	3.014235	0.742176
C	1.496684	2.400879	-1.393805
C	-0.555439	3.543276	0.094578
C	0.377291	2.920077	-2.027109
C	-0.650201	3.494286	-1.289204
H	-1.952229	-0.955443	1.464134
H	-1.336938	-1.235737	-1.545240
H	-3.655449	-1.206085	-1.924729
H	-4.826576	-1.896708	-0.805683
H	-3.865612	-2.953480	-1.838655
H	-2.815425	-4.266589	0.175918
H	-4.000003	-3.360967	1.108557
H	-2.313088	-3.343699	1.593167
H	-2.296554	0.937413	-0.833682
H	-3.631024	2.832290	-0.674396
H	-4.025512	3.233148	1.000565
H	-5.243040	2.511248	-0.028229
H	-4.326275	1.210631	2.717750
H	-4.190632	-0.433323	2.090817
H	-5.559769	0.584403	1.648446
H	2.504220	-3.074815	-1.651218
H	2.085113	-3.559478	-0.016924
H	1.320840	-0.089872	-0.270754
H	4.641028	-2.793857	0.007337
H	6.049586	-0.951932	0.848627
H	5.109014	1.317676	1.128639
H	0.628061	3.045504	1.821705
H	2.299525	1.966578	-1.976355
H	-1.351530	3.986122	0.679040
H	0.314758	2.881964	-3.106662
H	-1.518931	3.900276	-1.790169

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	1.338918
O1	C14	1.420611
O2	C10	1.209852
O3	C18	1.369471
O3	C21	1.375538
C4	C8	1.507611
C4	C5	1.495078
C4	C6	1.520463
C4	C7	1.508879
C5	H27	1.086683
C5	C6	1.513711
C5	C9	1.485240
C6	H28	1.084610
C6	C10	1.471882
C7	H29	1.089379
C7	H30	1.092062
C7	H31	1.091415
C8	H34	1.087541
C8	H33	1.091682
C8	H32	1.091697
C9	C11	1.335367
C9	H35	1.086314
C11	C13	1.497535
C11	C12	1.497376
C12	H38	1.092951
C12	H36	1.089848
C12	H37	1.093199
C13	H40	1.088995
C13	H39	1.093121
C13	H41	1.092732
C14	H43	1.091767
C14	C15	1.507418
C14	H42	1.089950
C15	C16	1.388860
C15	C17	1.392411
C16	H44	1.081589
C16	C18	1.390801
C17	H45	1.083180
C17	C19	1.385566
C18	C20	1.386643
C19	H46	1.082021
C19	C20	1.387377
C20	H47	1.082353
C21	C23	1.389336
C21	C22	1.386499
C22	H48	1.082587
C22	C24	1.388488
C23	H49	1.082837
C23	C25	1.386968
C24	C26	1.387888
C24	H50	1.082344
C25	C26	1.389230
C25	H51	1.082034
C26	H52	1.081890

Solvation input


CPCM Dielectric	-0.03105127Eh
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	-1117.85512038	Eh
Nuclear Repulsion	2332.42561584	Eh
Electronic Energy	-3450.28073623	Eh
One Electron Energy	-6154.72104536	Eh
Two Electron Energy	2704.44030913	Eh
Potential Energy	-2230.64941304	Eh
Kinetic Energy	1112.79429266	Eh
Virial Ratio	2.00454786
Dispersion correction	-0.027895257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.21123	29.33510	-0.87613
y	-1.81136	1.94114	0.12978
z	-0.10158	-1.16253	-1.26410
μ [Debye]			3.92327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85512038	Eh
Final Single Point Energy	-1117.88301564
CPCM Dielectric	-0.03105127	Eh
Nuclear Repulsion	2332.42561584	Eh
Dispersion correction	-0.027895257	Eh

Report data

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