Cyphenothrin_RR_CONF73_gas

Title:	Cyphenothrin_RR_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420632
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_CONF73_gas
O	-0.793088	0.998069	1.134928
O	-0.705644	2.277691	-0.701034
O	-1.757086	-3.552341	-0.843905
N	-3.111292	0.778901	3.494445
C	2.273865	1.309360	-0.786258
C	2.238346	2.653329	-0.145892
C	1.317734	1.563285	0.370132
C	1.750444	1.159477	-2.193723
C	3.414878	0.371824	-0.468397
C	3.354627	3.151528	0.698786
C	-0.134517	1.675619	0.165304
C	3.228675	3.812880	1.850128
C	1.910117	4.140733	2.480636
C	4.430808	4.287411	2.609444
C	-2.201802	0.968574	1.051028
C	-2.712606	-0.190680	0.221239
C	-2.691720	0.856269	2.428151
C	-1.940863	-1.328976	0.050178
C	-3.988873	-0.117790	-0.319036
C	-2.455094	-2.395675	-0.676497
C	-4.496329	-1.196286	-1.024303
C	-3.733089	-2.336772	-1.212537
C	-0.413415	-3.497242	-1.086225
C	0.412248	-4.329406	-0.346009
C	0.111775	-2.680416	-2.080041
C	1.774001	-4.349407	-0.608639
C	1.474467	-2.710172	-2.331319
C	2.311143	-3.539406	-1.597507
H	1.724780	3.411859	-0.732890
H	1.603323	1.105674	1.310023
H	1.319145	0.169023	-2.344347
H	0.993521	1.896914	-2.447095
H	2.575208	1.273364	-2.899687
H	3.767753	0.477908	0.557303
H	3.104955	-0.665057	-0.609858
H	4.262240	0.559542	-1.131173
H	4.355872	2.978711	0.313846
H	1.814115	3.657414	3.456147
H	1.829735	5.215470	2.659555
H	1.058379	3.843717	1.874008
H	5.362966	4.013408	2.117205
H	4.417637	5.373889	2.724194
H	4.446546	3.868615	3.618655
H	-2.585528	1.905452	0.632723
H	-0.951319	-1.396263	0.483534
H	-4.587448	0.774811	-0.186846
H	-5.491202	-1.144428	-1.445327
H	-4.118878	-3.180080	-1.769558
H	-0.015623	-4.959056	0.422766
H	-0.538020	-2.037058	-2.660050
H	2.417221	-5.000937	-0.032276
H	1.883585	-2.085128	-3.114227
H	3.372967	-3.559092	-1.802243

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	1.411518
O1	C11	1.353869
O2	C11	1.199674
O3	C20	1.361292
O3	C23	1.366458
N4	C17	1.148481
C5	C6	1.489155
C5	C9	1.510603
C5	C8	1.509103
C5	C7	1.521809
C6	C10	1.485855
C6	H29	1.087973
C6	C7	1.517235
C7	C11	1.470920
C7	H30	1.083681
C8	H31	1.090736
C8	H33	1.091600
C8	H32	1.086712
C9	H36	1.092031
C9	H35	1.091415
C9	H34	1.089878
C10	H37	1.086525
C10	C12	1.333731
C12	C13	1.497873
C12	C14	1.498954
C13	H39	1.092489
C13	H38	1.092902
C13	H40	1.087048
C14	H42	1.092600
C14	H43	1.092769
C14	H41	1.089172
C15	C16	1.514378
C15	H44	1.095429
C15	C17	1.465981
C16	C19	1.387828
C16	C18	1.385845
C18	H45	1.082369
C18	C20	1.389366
C19	H46	1.082822
C19	C21	1.384943
C20	C22	1.387112
C21	C22	1.385163
C21	H47	1.081537
C22	H48	1.081792
C23	C25	1.389496
C23	C24	1.386411
C24	H49	1.081919
C24	C26	1.386992
C25	H50	1.082845
C25	C27	1.385985
C26	H51	1.081858
C26	C28	1.386536
C27	C28	1.387853
C27	H52	1.082129
C28	H53	1.081561

Total SCF energy

	Value	Units
Total Energy	-1210.08149681	Eh
Nuclear Repulsion	2548.15319798	Eh
Electronic Energy	-3758.23469479	Eh
One Electron Energy	-6707.02501657	Eh
Two Electron Energy	2948.79032178	Eh
Potential Energy	-2414.85634823	Eh
Kinetic Energy	1204.77485142	Eh
Virial Ratio	2.00440468
Dispersion correction	-0.028313980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.00925	-28.76734	1.24191
y	16.07841	-16.13940	-0.06099
z	-1.30114	0.30351	-0.99763
μ [Debye]			4.05202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08149681	Eh
Final Single Point Energy	-1210.10981079
Nuclear Repulsion	2548.15319798	Eh
Dispersion correction	-0.028313980	Eh

Report data

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