Phenothrin_RS_CONF191_water

Title:	Phenothrin_RS_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462364
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF191_water
O	-1.346439	-1.865758	0.272924
O	-2.598102	-0.798074	1.787913
O	2.966050	0.999364	-0.861447
C	-4.789382	-0.645216	-0.403880
C	-3.889120	0.507652	-0.671493
C	-3.297834	-0.902234	-0.503140
C	-5.585144	-1.175098	-1.574453
C	-5.530880	-0.771602	0.903783
C	-3.627362	1.577118	0.321274
C	-2.425776	-1.168133	0.648426
C	-2.514966	2.316178	0.343663
C	-2.292498	3.369637	1.383311
C	-1.385529	2.104922	-0.618735
C	-0.276716	-2.020178	1.219125
C	0.559554	-0.772959	1.263927
C	1.409777	-0.490967	0.199548
C	0.457381	0.131494	2.317185
C	2.148532	0.683193	0.198457
C	1.191704	1.308887	2.297418
C	2.043440	1.592277	1.239157
C	3.953150	0.115142	-1.216699
C	4.622761	-0.664758	-0.281435
C	4.297560	0.061310	-2.560844
C	5.640491	-1.507406	-0.706719
C	5.322399	-0.780218	-2.968906
C	5.995638	-1.571222	-2.047259
H	-3.847877	0.830847	-1.708720
H	-2.968677	-1.372439	-1.422131
H	-5.832600	-2.228937	-1.434156
H	-5.038814	-1.081858	-2.513843
H	-6.521775	-0.624258	-1.678933
H	-5.030057	-0.309025	1.748874
H	-5.697885	-1.821962	1.148662
H	-6.510910	-0.300507	0.807154
H	-4.389971	1.762320	1.071766
H	-2.146254	4.351900	0.927223
H	-1.384254	3.157586	1.955260
H	-3.124086	3.439551	2.084264
H	-0.646774	1.415007	-0.198603
H	-0.860646	3.040459	-0.822067
H	-1.710815	1.687448	-1.571944
H	0.302837	-2.862619	0.845211
H	-0.658097	-2.284142	2.205616
H	1.494918	-1.187920	-0.626943
H	-0.194957	-0.082337	3.153665
H	1.108365	2.010413	3.116913
H	2.622065	2.506932	1.222605
H	4.364729	-0.618710	0.768999
H	3.767974	0.674009	-3.279550
H	6.161551	-2.113794	0.022727
H	5.588679	-0.821556	-4.016996
H	6.790929	-2.229486	-2.370153

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	1.338899
O1	C14	1.436471
O2	C10	1.210401
O3	C18	1.375389
O3	C21	1.372013
C4	C8	1.508567
C4	C6	1.516782
C4	C7	1.511375
C4	C5	1.487008
C5	H27	1.087196
C5	C9	1.482518
C5	C6	1.538096
C6	H28	1.083504
C6	C10	1.468772
C7	H30	1.090699
C7	H31	1.091613
C7	H29	1.091556
C8	H34	1.091662
C8	H32	1.085808
C8	H33	1.091381
C9	C11	1.335715
C9	H35	1.085869
C11	C12	1.496708
C11	C13	1.498822
C12	H36	1.092815
C12	H37	1.094074
C12	H38	1.089845
C13	H41	1.090277
C13	H40	1.091822
C13	H39	1.094647
C14	H43	1.090089
C14	C15	1.502302
C14	H42	1.088761
C15	C16	1.391151
C15	C17	1.392059
C16	C18	1.387232
C16	H44	1.084472
C17	H45	1.082112
C17	C19	1.387759
C18	C20	1.385834
C19	H46	1.081969
C19	C20	1.387689
C20	H47	1.082439
C21	C23	1.388612
C21	C22	1.389727
C22	H48	1.082641
C22	C24	1.388055
C23	H49	1.082774
C23	C25	1.387436
C24	C26	1.388254
C24	H50	1.082267
C25	H51	1.082177
C25	C26	1.388658
C26	H52	1.081693

Solvation input


CPCM Dielectric	-0.02998322Eh
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	-1117.85207756	Eh
Nuclear Repulsion	2295.28657637	Eh
Electronic Energy	-3413.13865393	Eh
One Electron Energy	-6080.77772698	Eh
Two Electron Energy	2667.63907305	Eh
Potential Energy	-2230.64905390	Eh
Kinetic Energy	1112.79697634	Eh
Virial Ratio	2.00454270
Dispersion correction	-0.027943642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.76454	22.20404	0.43949
y	5.03001	-5.53278	-0.50277
z	-0.79040	0.17369	-0.61672
μ [Debye]			2.31048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85207756	Eh
Final Single Point Energy	-1117.88002121
CPCM Dielectric	-0.02998322	Eh
Nuclear Repulsion	2295.28657637	Eh
Dispersion correction	-0.027943642	Eh

Report data

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