Cyphenothrin_RR_CONF32_gas

Title:	Cyphenothrin_RR_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420749
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF32_gas
O	-0.708569	1.031227	1.202073
O	-0.672008	2.243224	-0.678504
O	-1.747165	-3.352585	-1.249520
N	-2.973929	0.230924	3.469472
C	2.240866	0.947483	-0.732476
C	2.298616	2.418100	-0.494545
C	1.381526	1.569405	0.359053
C	1.598750	0.440606	-2.000470
C	3.364802	0.068289	-0.239419
C	3.477508	3.086778	0.112798
C	-0.077996	1.679710	0.198630
C	3.435097	4.237147	0.786908
C	2.166527	4.989945	1.047623
C	4.677865	4.866594	1.338056
C	-2.118601	0.958186	1.108755
C	-2.585372	-0.036691	0.069598
C	-2.580543	0.551840	2.439244
C	-1.896948	-1.233979	-0.088702
C	-3.710916	0.240234	-0.684843
C	-2.351231	-2.158107	-1.018416
C	-4.161116	-0.698634	-1.602984
C	-3.489000	-1.892665	-1.775787
C	-0.547893	-3.626246	-0.645965
C	0.626191	-3.373069	-1.337721
C	-0.519526	-4.182518	0.623833
C	1.843452	-3.680971	-0.748049
C	0.703012	-4.483728	1.205538
C	1.885383	-4.230977	0.524846
H	1.767013	3.008263	-1.237038
H	1.708638	1.360455	1.371241
H	2.356853	0.337188	-2.779203
H	1.148950	-0.541217	-1.840987
H	0.825653	1.104629	-2.380770
H	3.791588	0.421159	0.699302
H	3.005685	-0.949503	-0.076903
H	4.171105	0.024378	-0.974888
H	4.442970	2.612086	-0.035976
H	1.992492	5.091937	2.122013
H	2.230808	6.005141	0.647987
H	1.289550	4.516281	0.611310
H	4.602872	5.001967	2.419960
H	5.565714	4.268972	1.135000
H	4.837267	5.860019	0.911342
H	-2.546819	1.941916	0.887127
H	-1.019921	-1.438256	0.511725
H	-4.232048	1.181395	-0.566388
H	-5.039105	-0.490791	-2.199508
H	-3.830226	-2.624213	-2.496143
H	0.581844	-2.952119	-2.333913
H	-1.446099	-4.379358	1.147549
H	2.761532	-3.491768	-1.288785
H	0.729140	-4.917959	2.195958
H	2.836126	-4.470068	0.981801

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	C11	1.350944
O1	C15	1.415003
O2	C11	1.199901
O3	C23	1.370191
O3	C20	1.358338
N4	C17	1.148525
C5	C6	1.490859
C5	C9	1.509742
C5	C8	1.508988
C5	C7	1.522067
C6	H29	1.087286
C6	C10	1.485188
C6	C7	1.513264
C7	H30	1.084060
C7	C11	1.472449
C8	H32	1.091664
C8	H31	1.091714
C8	H33	1.087765
C9	H34	1.089890
C9	H35	1.091456
C9	H36	1.092230
C10	C12	1.334006
C10	H37	1.086086
C12	C13	1.497981
C12	C14	1.498146
C13	H38	1.093163
C13	H40	1.088033
C13	H39	1.092915
C14	H43	1.092880
C14	H41	1.092916
C14	H42	1.089339
C15	H44	1.095543
C15	C17	1.465847
C15	C16	1.512449
C16	C19	1.383010
C16	C18	1.390138
C18	H45	1.082321
C18	C20	1.387355
C19	C21	1.388213
C19	H46	1.082310
C20	C22	1.392332
C21	H47	1.081621
C21	C22	1.381054
C22	H48	1.081901
C23	C25	1.386589
C23	C24	1.386037
C24	H49	1.082388
C24	C26	1.387170
C25	C27	1.386978
C25	H50	1.082387
C26	H51	1.082157
C26	C28	1.387273
C27	H52	1.081744
C27	C28	1.387525
C28	H53	1.081612

Total SCF energy

	Value	Units
Total Energy	-1210.08170967	Eh
Nuclear Repulsion	2556.41777406	Eh
Electronic Energy	-3766.49948374	Eh
One Electron Energy	-6723.71732761	Eh
Two Electron Energy	2957.21784387	Eh
Potential Energy	-2414.85430670	Eh
Kinetic Energy	1204.77259703	Eh
Virial Ratio	2.00440673
Dispersion correction	-0.028557683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.88913	-28.61062	1.27852
y	16.96174	-16.94963	0.01211
z	-3.38528	2.56462	-0.82066
μ [Debye]			3.86172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08170967	Eh
Final Single Point Energy	-1210.11026736
Nuclear Repulsion	2556.41777406	Eh
Dispersion correction	-0.028557683	Eh

Report data

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