Cyphenothrin_RR_CONF59_gas

Title:	Cyphenothrin_RR_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420665
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_CONF59_gas
O	-1.176921	1.764049	0.275644
O	0.442322	0.658883	-0.806225
O	-2.095934	-3.669487	-0.734006
N	-4.043060	3.020278	-0.778848
C	2.101711	1.248511	1.777296
C	2.427306	2.279128	0.741928
C	0.974814	2.006486	1.098034
C	2.361584	-0.202223	1.449246
C	2.313813	1.561672	3.239542
C	3.001866	3.599263	1.058954
C	0.101842	1.388558	0.086169
C	3.956589	4.242099	0.382238
C	4.652296	3.713084	-0.835172
C	4.411577	5.604395	0.812977
C	-2.145477	1.230833	-0.623001
C	-2.656358	-0.103073	-0.136097
C	-3.207676	2.236205	-0.698650
C	-2.134184	-1.262224	-0.692048
C	-3.593177	-0.173690	0.887815
C	-2.544689	-2.498598	-0.208851
C	-4.008422	-1.412421	1.346765
C	-3.483359	-2.576776	0.809705
C	-0.787496	-3.806551	-1.103428
C	0.257220	-3.260727	-0.367821
C	-0.529972	-4.573697	-2.230435
C	1.562792	-3.487012	-0.774442
C	0.781126	-4.799553	-2.618765
C	1.832960	-4.254799	-1.897350
H	2.715653	1.857633	-0.214559
H	0.484462	2.750903	1.714983
H	1.665942	-0.851900	1.985497
H	2.276366	-0.421397	0.387780
H	3.370950	-0.469796	1.766983
H	1.704722	0.903359	3.860903
H	3.358697	1.407602	3.513789
H	2.054502	2.586630	3.500135
H	2.583262	4.103292	1.924952
H	4.477279	4.366936	-1.693217
H	5.733429	3.692830	-0.677392
H	4.344507	2.708796	-1.117272
H	3.877638	5.957027	1.694487
H	5.480096	5.609838	1.042194
H	4.260608	6.336713	0.015841
H	-1.718436	1.121959	-1.624621
H	-1.401929	-1.200909	-1.486887
H	-4.008062	0.729487	1.316645
H	-4.744176	-1.474475	2.137084
H	-3.799658	-3.547076	1.169051
H	0.061731	-2.663116	0.513042
H	-1.355793	-4.992004	-2.790644
H	2.374572	-3.059045	-0.201014
H	0.978402	-5.399772	-3.497051
H	2.854640	-4.427953	-2.206577

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	1.346153
O1	C15	1.424775
O2	C11	1.201965
O3	C23	1.366481
O3	C20	1.359467
N4	C17	1.148507
C5	C6	1.496720
C5	C8	1.509894
C5	C9	1.510371
C5	C7	1.518493
C6	C10	1.474239
C6	H29	1.084283
C6	C7	1.520157
C7	C11	1.472340
C7	H30	1.084079
C8	H33	1.091500
C8	H31	1.092503
C8	H32	1.087203
C9	H35	1.091206
C9	H34	1.091081
C9	H36	1.088894
C10	H37	1.085922
C10	C12	1.335170
C12	C14	1.499467
C12	C13	1.498650
C13	H38	1.092884
C13	H39	1.092773
C13	H40	1.087616
C14	H41	1.089266
C14	H42	1.092842
C14	H43	1.092935
C15	H44	1.094285
C15	C17	1.464501
C15	C16	1.509099
C16	C19	1.389609
C16	C18	1.387580
C18	H45	1.082463
C18	C20	1.389465
C19	H46	1.082476
C19	C21	1.384745
C20	C22	1.387325
C21	C22	1.385585
C21	H47	1.081568
C22	H48	1.081969
C23	C24	1.389415
C23	C25	1.387435
C24	H49	1.082254
C24	C26	1.386024
C25	C27	1.385925
C25	H50	1.082033
C26	H51	1.082110
C26	C28	1.386871
C27	H52	1.081927
C27	C28	1.386922
C28	H53	1.081404

Total SCF energy

	Value	Units
Total Energy	-1210.08386270	Eh
Nuclear Repulsion	2494.44080805	Eh
Electronic Energy	-3704.52467075	Eh
One Electron Energy	-6599.69980146	Eh
Two Electron Energy	2895.17513071	Eh
Potential Energy	-2414.85281626	Eh
Kinetic Energy	1204.76895356	Eh
Virial Ratio	2.00441156
Dispersion correction	-0.026210667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.99876	-33.47036	1.52841
y	14.75399	-15.26819	-0.51421
z	10.45087	-9.77138	0.67948
μ [Debye]			4.44788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0838627	Eh
Final Single Point Energy	-1210.11007337
Nuclear Repulsion	2494.44080805	Eh
Dispersion correction	-0.026210667	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License