Phenothrin_RR_CONF90_gas

Title:	Phenothrin_RR_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410689
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_CONF90_gas
O	0.195079	-2.369535	0.550377
O	0.677324	-2.718115	-1.601990
O	2.800635	2.066992	0.806189
C	-2.736671	-2.617847	-0.443811
C	-2.367805	-1.212056	-0.070002
C	-1.501506	-1.980896	-1.048824
C	-3.885427	-2.868374	-1.392604
C	-2.616004	-3.695703	0.606536
C	-3.125048	-0.033037	-0.527053
C	-0.110440	-2.395522	-0.755358
C	-3.380446	1.074579	0.174737
C	-4.179205	2.192598	-0.427103
C	-2.922654	1.330581	1.578183
C	1.543151	-2.671608	0.895504
C	2.484448	-1.567907	0.501983
C	2.186620	-0.254881	0.845560
C	3.650805	-1.847887	-0.196517
C	3.044720	0.767309	0.468084
C	4.517674	-0.823376	-0.541785
C	4.214877	0.490361	-0.223254
C	1.603712	2.647962	0.515097
C	0.750185	2.196977	-0.485426
C	1.280799	3.780545	1.253523
C	-0.422971	2.892424	-0.740666
C	0.111883	4.469346	0.979448
C	-0.747557	4.030080	-0.017774
H	-1.938356	-1.126016	0.920292
H	-1.607609	-1.712667	-2.094377
H	-4.837762	-2.823527	-0.861321
H	-3.798489	-3.860474	-1.838714
H	-3.930986	-2.150935	-2.210723
H	-3.565362	-3.799132	1.135296
H	-1.849557	-3.486795	1.348281
H	-2.389155	-4.660855	0.148829
H	-3.509980	-0.077746	-1.541742
H	-5.097243	2.369130	0.139389
H	-4.458816	1.991272	-1.460743
H	-3.618989	3.130649	-0.404867
H	-3.775662	1.547671	2.226408
H	-2.269308	2.206175	1.609723
H	-2.377788	0.499979	2.021150
H	1.856381	-3.619338	0.452280
H	1.526574	-2.796359	1.979044
H	1.279482	-0.023403	1.391911
H	3.872889	-2.866888	-0.485750
H	5.425318	-1.044893	-1.087485
H	4.874206	1.300071	-0.506203
H	0.990555	1.319275	-1.070637
H	1.955253	4.117540	2.029625
H	-1.087867	2.532181	-1.514349
H	-0.129233	5.354086	1.553977
H	-1.658890	4.572611	-0.230882

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	1.423959
O1	C10	1.341254
O2	C10	1.200593
O3	C21	1.361942
O3	C18	1.364943
C4	C5	1.500681
C4	C8	1.509822
C4	C6	1.515711
C4	C7	1.510832
C5	H27	1.082826
C5	C6	1.516470
C5	C9	1.473906
C6	H28	1.084613
C6	C10	1.480912
C7	H30	1.091254
C7	H29	1.091428
C7	H31	1.089088
C8	H32	1.091588
C8	H34	1.092005
C8	H33	1.086862
C9	H35	1.086170
C9	C11	1.335871
C11	C13	1.498256
C11	C12	1.500065
C12	H36	1.093101
C12	H38	1.092829
C12	H37	1.089553
C13	H40	1.092941
C13	H41	1.087657
C13	H39	1.093136
C14	H42	1.092132
C14	C15	1.503015
C14	H43	1.090824
C15	C16	1.389527
C15	C17	1.388049
C16	H44	1.083965
C16	C18	1.386974
C17	H45	1.082285
C17	C19	1.385747
C18	C20	1.387053
C19	H46	1.081978
C19	C20	1.385299
C20	H47	1.081853
C21	C23	1.390068
C21	C22	1.390303
C22	C24	1.387476
C22	H48	1.081948
C23	H49	1.082030
C23	C25	1.384171
C24	C26	1.386431
C24	H50	1.081872
C25	C26	1.387820
C25	H51	1.082121
C26	H52	1.081796

Total SCF energy

	Value	Units
Total Energy	-1117.84482725	Eh
Nuclear Repulsion	2341.75707485	Eh
Electronic Energy	-3459.60190210	Eh
One Electron Energy	-6172.03218668	Eh
Two Electron Energy	2712.43028458	Eh
Potential Energy	-2230.70572397	Eh
Kinetic Energy	1112.86089672	Eh
Virial Ratio	2.00447848
Dispersion correction	-0.028293962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.00119	27.33846	-0.66274
y	-2.64196	2.59071	-0.05126
z	0.90644	-0.35180	0.55464
μ [Debye]			2.20049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84482725	Eh
Final Single Point Energy	-1117.87312122
Nuclear Repulsion	2341.75707485	Eh
Dispersion correction	-0.028293962	Eh

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