Cyphenothrin_RR_CONF109_gas

Title:	Cyphenothrin_RR_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420828
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_CONF109_gas
O	-0.920488	0.908537	1.420288
O	-0.853553	2.437770	-0.209624
O	-1.984718	-3.334804	-1.392751
N	-3.292783	-0.289694	3.398876
C	2.129531	1.374155	-0.332606
C	2.074710	2.757874	0.243930
C	1.179305	1.685100	0.812551
C	1.593495	1.152215	-1.725357
C	3.294744	0.478346	0.010166
C	3.157479	3.319809	1.082442
C	-0.276404	1.752599	0.588686
C	3.944743	4.347043	0.757416
C	3.871791	5.081783	-0.546640
C	4.988673	4.853434	1.706854
C	-2.323161	0.804523	1.233180
C	-2.680133	-0.033476	0.027938
C	-2.844775	0.190234	2.456537
C	-2.121425	-1.297787	-0.111669
C	-3.570786	0.452778	-0.914357
C	-2.463238	-2.074996	-1.208824
C	-3.918422	-0.341570	-1.997080
C	-3.366794	-1.600313	-2.152671
C	-0.727498	-3.649070	-0.956379
C	0.376787	-2.898076	-1.339294
C	-0.575091	-4.774306	-0.162469
C	1.638908	-3.282463	-0.916938
C	0.695048	-5.152818	0.247512
C	1.804542	-4.408093	-0.122056
H	1.547192	3.472977	-0.379227
H	1.465290	1.259383	1.768535
H	1.213138	0.134741	-1.838521
H	0.791329	1.837587	-1.988162
H	2.396438	1.286429	-2.452309
H	3.671647	0.643660	1.018368
H	3.003538	-0.570935	-0.065724
H	4.123141	0.650398	-0.679313
H	3.308722	2.854705	2.052368
H	4.832405	5.032222	-1.065254
H	3.115938	4.690483	-1.224004
H	3.661818	6.141922	-0.385411
H	4.807839	5.900085	1.964155
H	5.014027	4.281814	2.633649
H	5.983990	4.811942	1.257506
H	-2.776455	1.796628	1.135575
H	-1.433221	-1.676408	0.634554
H	-3.986531	1.446168	-0.809811
H	-4.614764	0.029924	-2.736560
H	-3.628675	-2.221957	-2.998592
H	0.250264	-2.026766	-1.969536
H	-1.446530	-5.347547	0.124949
H	2.500154	-2.701957	-1.221622
H	0.813500	-6.032253	0.866284
H	2.792711	-4.704820	0.201934

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	1.348646
O1	C15	1.418915
O2	C11	1.199941
O3	C23	1.367401
O3	C20	1.360120
N4	C17	1.148497
C5	C7	1.520198
C5	C6	1.500026
C5	C9	1.509201
C5	C8	1.508757
C6	C7	1.508617
C6	C10	1.480291
C6	H29	1.085344
C7	H30	1.084863
C7	C11	1.474368
C8	H33	1.091417
C8	H31	1.092122
C8	H32	1.087323
C9	H35	1.091582
C9	H34	1.088970
C9	H36	1.091432
C10	H37	1.086256
C10	C12	1.334405
C12	C13	1.498575
C12	C14	1.499218
C13	H38	1.092793
C13	H39	1.087774
C13	H40	1.092693
C14	H43	1.092836
C14	H42	1.089193
C14	H41	1.092878
C15	H44	1.095114
C15	C17	1.464935
C15	C16	1.510722
C16	C19	1.384784
C16	C18	1.389290
C18	H45	1.083433
C18	C20	1.387314
C19	C21	1.387130
C19	H46	1.081942
C20	C22	1.390174
C21	H47	1.081541
C21	C22	1.383089
C22	H48	1.081945
C23	C25	1.385524
C23	C24	1.389266
C24	H49	1.082772
C24	C26	1.385311
C25	C27	1.387303
C25	H50	1.081952
C26	H51	1.082388
C26	C28	1.387917
C27	H52	1.081811
C27	C28	1.386424
C28	H53	1.081432

Total SCF energy

	Value	Units
Total Energy	-1210.08254095	Eh
Nuclear Repulsion	2519.56724945	Eh
Electronic Energy	-3729.64979040	Eh
One Electron Energy	-6649.87515521	Eh
Two Electron Energy	2920.22536481	Eh
Potential Energy	-2414.85651607	Eh
Kinetic Energy	1204.77397512	Eh
Virial Ratio	2.00440628
Dispersion correction	-0.027282971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.88929	-33.43923	1.45007
y	19.55722	-19.22431	0.33291
z	-5.67337	4.61593	-1.05744
μ [Debye]			4.63953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08254095	Eh
Final Single Point Energy	-1210.10982392
Nuclear Repulsion	2519.56724945	Eh
Dispersion correction	-0.027282971	Eh

Report data

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