Cyphenothrin_RR_CONF371_water

Title:	Cyphenothrin_RR_CONF371_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420294
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_CONF371_water
O	-1.203353	2.132487	0.116273
O	0.592998	1.357468	-0.963400
O	-1.895924	-3.552394	-1.461679
N	-4.479946	1.972397	-0.237171
C	2.023598	2.664574	1.541940
C	2.225063	3.530102	0.337664
C	0.827815	3.081352	0.692022
C	2.533135	1.246080	1.507187
C	2.094864	3.293515	2.910944
C	2.561031	4.971619	0.453636
C	0.118347	2.108709	-0.147551
C	3.789591	5.480595	0.329649
C	5.008397	4.651302	0.065282
C	4.036257	6.953053	0.453107
C	-2.007356	1.198404	-0.585321
C	-1.861660	-0.215362	-0.068882
C	-3.385180	1.651476	-0.382857
C	-1.877954	-1.262143	-0.976794
C	-1.748408	-0.462255	1.293818
C	-1.802943	-2.569980	-0.516423
C	-1.658818	-1.773184	1.735788
C	-1.693649	-2.834440	0.842679
C	-1.240550	-4.748634	-1.292093
C	-1.938296	-5.901233	-1.620380
C	0.083986	-4.810005	-0.877772
C	-1.299397	-7.130583	-1.538924
C	0.705785	-6.047199	-0.789364
C	0.021090	-7.209870	-1.119241
H	2.663150	3.012316	-0.510842
H	0.187087	3.825462	1.152472
H	2.600006	0.838738	0.500870
H	3.536515	1.213193	1.935665
H	1.900990	0.583257	2.101355
H	1.660606	4.292180	2.935485
H	1.565455	2.681420	3.643022
H	3.133897	3.375730	3.236601
H	1.739082	5.650581	0.661282
H	5.467335	4.927898	-0.887389
H	5.765055	4.830441	0.833095
H	4.807114	3.581564	0.042937
H	3.118017	7.511015	0.635142
H	4.729342	7.165468	1.271062
H	4.499693	7.350505	-0.453545
H	-1.808359	1.231002	-1.661778
H	-1.955607	-1.066931	-2.039705
H	-1.735162	0.350406	2.008299
H	-1.572990	-1.977221	2.794535
H	-1.641181	-3.850366	1.211610
H	-2.969326	-5.835165	-1.943582
H	0.631462	-3.908525	-0.632484
H	-1.842403	-8.029456	-1.799735
H	1.737875	-6.098069	-0.468457
H	0.514828	-8.169903	-1.051112

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	1.347983
O1	C15	1.418156
O2	C11	1.206344
O3	C23	1.374505
O3	C20	1.366489
N4	C17	1.150099
C5	C6	1.496665
C5	C8	1.507634
C5	C9	1.508250
C5	C7	1.525110
C6	C10	1.484687
C6	H29	1.086271
C6	C7	1.509718
C7	C11	1.467740
C7	H30	1.084549
C8	H32	1.091534
C8	H33	1.091777
C8	H31	1.087692
C9	H36	1.091971
C9	H35	1.091271
C9	H34	1.089272
C10	H37	1.086143
C10	C12	1.335586
C12	C14	1.498072
C12	C13	1.497700
C13	H40	1.088739
C13	H38	1.093029
C13	H39	1.092776
C14	H43	1.093050
C14	H41	1.089781
C14	H42	1.092949
C15	C17	1.464467
C15	H44	1.095181
C15	C16	1.512174
C16	C19	1.389508
C16	C18	1.385756
C18	H45	1.083475
C18	C20	1.388526
C19	C21	1.386326
C19	H46	1.082163
C20	C22	1.388900
C21	H47	1.081639
C21	C22	1.387487
C22	H48	1.082113
C23	C24	1.386761
C23	C25	1.389181
C24	H49	1.082519
C24	C26	1.387850
C25	H50	1.082849
C25	C27	1.387479
C26	C28	1.387842
C26	H51	1.082058
C27	H52	1.082025
C27	C28	1.389039
C28	H53	1.081703

Solvation input


CPCM Dielectric	-0.03628727Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09273909	Eh
Nuclear Repulsion	2404.57387325	Eh
Electronic Energy	-3614.66661234	Eh
One Electron Energy	-6420.58765379	Eh
Two Electron Energy	2805.92104144	Eh
Potential Energy	-2414.78586157	Eh
Kinetic Energy	1204.69312248	Eh
Virial Ratio	2.00448215
Dispersion correction	-0.025069057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.37381	-32.07831	2.29549
y	22.00301	-22.39331	-0.39030
z	12.62101	-11.47160	1.14940
μ [Debye]			6.60024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09273909	Eh
Final Single Point Energy	-1210.11780815
CPCM Dielectric	-0.03628727	Eh
Nuclear Repulsion	2404.57387325	Eh
Dispersion correction	-0.025069057	Eh

Report data

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