Cyphenothrin_RR_CONF57_gas

Title:	Cyphenothrin_RR_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420667
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_CONF57_gas
O	-0.937242	0.951940	1.322233
O	-0.736229	2.202246	-0.521351
O	-1.954599	-3.542328	-0.891440
N	-3.407551	0.389942	3.454102
C	2.235116	1.175774	-0.388341
C	2.166349	2.572502	0.147714
C	1.218800	1.518315	0.687632
C	1.787376	0.935853	-1.809532
C	3.357319	0.259399	0.038601
C	3.188262	3.148037	1.041919
C	-0.220568	1.620549	0.392537
C	3.748561	4.355558	0.940148
C	3.441016	5.354781	-0.133142
C	4.768961	4.814494	1.938850
C	-2.338671	0.918774	1.128200
C	-2.762988	-0.125128	0.119881
C	-2.917897	0.618981	2.440800
C	-2.109286	-1.347885	0.072952
C	-3.838985	0.130049	-0.716547
C	-2.537503	-2.313067	-0.828076
C	-4.270010	-0.850133	-1.596508
C	-3.620473	-2.071365	-1.661960
C	-0.592478	-3.638905	-0.839567
C	-0.045836	-4.618297	-0.024134
C	0.226266	-2.826689	-1.614899
C	1.330115	-4.788172	0.011191
C	1.599913	-3.006385	-1.568066
C	2.158600	-3.982702	-0.755405
H	1.684334	3.271546	-0.526732
H	1.444262	1.123521	1.672046
H	2.646462	1.010994	-2.478657
H	1.367137	-0.065346	-1.918741
H	1.040076	1.648872	-2.147955
H	3.653046	0.400810	1.077043
H	3.058847	-0.784038	-0.076927
H	4.241225	0.428846	-0.578764
H	3.503994	2.521479	1.870967
H	2.711661	5.009377	-0.861905
H	3.061351	6.282188	0.301853
H	4.349352	5.618951	-0.679925
H	4.961821	4.065513	2.705813
H	5.718639	5.048823	1.451431
H	4.442745	5.729708	2.439145
H	-2.710860	1.899256	0.811932
H	-1.277699	-1.554268	0.735397
H	-4.338638	1.089772	-0.684447
H	-5.109601	-0.656192	-2.250147
H	-3.943829	-2.838606	-2.352804
H	-0.698736	-5.242225	0.571764
H	-0.204521	-2.068601	-2.257140
H	1.754787	-5.553085	0.647631
H	2.237500	-2.382227	-2.180941
H	3.231205	-4.118402	-0.725866

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	C15	1.415186
O1	C11	1.350923
O2	C11	1.199779
O3	C23	1.366525
O3	C20	1.361938
N4	C17	1.148478
C5	C9	1.510418
C5	C8	1.509244
C5	C6	1.497642
C5	C7	1.519194
C6	H29	1.084379
C6	C10	1.474839
C6	C7	1.516796
C7	C11	1.472859
C7	H30	1.084328
C8	H32	1.091296
C8	H31	1.091514
C8	H33	1.086915
C9	H36	1.091394
C9	H35	1.091418
C9	H34	1.088951
C10	H37	1.086086
C10	C12	1.335065
C12	C14	1.499748
C12	C13	1.498326
C13	H39	1.092451
C13	H40	1.092626
C13	H38	1.087363
C14	H42	1.092875
C14	H41	1.089220
C14	H43	1.092853
C15	H44	1.095397
C15	C17	1.465707
C15	C16	1.512112
C16	C19	1.386541
C16	C18	1.387322
C18	H45	1.083035
C18	C20	1.388091
C19	H46	1.082475
C19	C21	1.385955
C20	C22	1.388022
C21	H47	1.081559
C21	C22	1.384771
C22	H48	1.081889
C23	C24	1.386707
C23	C25	1.389668
C24	H49	1.081970
C24	C26	1.386848
C25	H50	1.082935
C25	C27	1.386142
C26	H51	1.081894
C26	C28	1.386665
C27	H52	1.082454
C27	C28	1.387712
C28	H53	1.081558

Total SCF energy

	Value	Units
Total Energy	-1210.08279317	Eh
Nuclear Repulsion	2522.80325506	Eh
Electronic Energy	-3732.88604824	Eh
One Electron Energy	-6656.28946076	Eh
Two Electron Energy	2923.40341252	Eh
Potential Energy	-2414.85301130	Eh
Kinetic Energy	1204.77021812	Eh
Virial Ratio	2.00440962
Dispersion correction	-0.027284833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.28312	-32.88413	1.39899
y	19.05887	-18.89201	0.16686
z	-5.43973	4.32086	-1.11887
μ [Debye]			4.57304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08279317	Eh
Final Single Point Energy	-1210.11007801
Nuclear Repulsion	2522.80325506	Eh
Dispersion correction	-0.027284833	Eh

Report data

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