Cyphenothrin_RR_CONF314_gas

Title:	Cyphenothrin_RR_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420753
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_CONF314_gas
O	-0.783939	1.800132	-0.149340
O	0.599983	0.483056	-1.308729
O	-1.373402	-3.942014	-0.087920
N	-4.034328	2.291852	0.020422
C	1.506770	3.869483	-0.392882
C	1.377638	3.316761	0.985469
C	1.506744	2.361919	-0.186976
C	0.325213	4.569922	-1.020276
C	2.831785	4.448781	-0.829440
C	2.467008	3.410713	1.990640
C	0.431110	1.452209	-0.620466
C	2.670629	2.535458	2.975963
C	1.832234	1.310026	3.174516
C	3.771474	2.725546	3.974526
C	-1.859764	0.925848	-0.462250
C	-1.804834	-0.336687	0.363599
C	-3.073845	1.698142	-0.189162
C	-1.644019	-1.553331	-0.277029
C	-1.860007	-0.268132	1.750211
C	-1.516104	-2.714554	0.475081
C	-1.747761	-1.433851	2.489504
C	-1.567339	-2.655647	1.860738
C	-0.682505	-4.102613	-1.257009
C	-1.157868	-5.065717	-2.135216
C	0.472464	-3.387790	-1.550424
C	-0.470456	-5.316985	-3.312149
C	1.141232	-3.641357	-2.737905
C	0.677494	-4.603290	-3.622705
H	0.374484	3.378411	1.397670
H	2.476953	1.895352	-0.312596
H	0.323721	4.441254	-2.104236
H	-0.632584	4.226452	-0.637584
H	0.388385	5.640615	-0.818509
H	2.924474	4.413586	-1.915942
H	2.913130	5.494309	-0.525002
H	3.682528	3.913459	-0.408447
H	3.117875	4.277863	1.928035
H	1.043068	1.200242	2.433528
H	2.449420	0.409033	3.137609
H	1.362644	1.321846	4.161336
H	3.371521	2.806908	4.988254
H	4.451586	1.870187	3.976470
H	4.358215	3.621000	3.773507
H	-1.854394	0.672309	-1.527396
H	-1.591684	-1.590672	-1.357371
H	-1.992352	0.683115	2.250115
H	-1.791418	-1.393097	3.569497
H	-1.467295	-3.566350	2.436275
H	-2.057163	-5.614683	-1.888806
H	0.847653	-2.630822	-0.874037
H	-0.842584	-6.070620	-3.993442
H	2.034651	-3.076331	-2.967590
H	1.206808	-4.795088	-4.546052

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	1.348834
O1	C15	1.421156
O2	C11	1.200617
O3	C20	1.357937
O3	C23	1.367443
N4	C17	1.148453
C5	C7	1.521561
C5	C9	1.510574
C5	C6	1.490647
C5	C8	1.510071
C6	C7	1.517570
C6	C10	1.485235
C6	H29	1.086291
C7	C11	1.473932
C7	H30	1.083868
C8	H31	1.091571
C8	H33	1.091368
C8	H32	1.087106
C9	H35	1.091984
C9	H34	1.091016
C9	H36	1.089756
C10	H37	1.086046
C10	C12	1.333564
C12	C14	1.498373
C12	C13	1.498003
C13	H39	1.092735
C13	H40	1.092917
C13	H38	1.088071
C14	H41	1.092807
C14	H43	1.089271
C14	H42	1.092792
C15	C16	1.509648
C15	C17	1.464584
C15	H44	1.094919
C16	C19	1.389402
C16	C18	1.384373
C18	C20	1.389414
C18	H45	1.082253
C19	H46	1.082723
C19	C21	1.384938
C20	C22	1.387855
C21	H47	1.081643
C21	C22	1.385888
C22	H48	1.081957
C23	C24	1.387367
C23	C25	1.389611
C24	H49	1.082041
C24	C26	1.385944
C25	H50	1.082251
C25	C27	1.386239
C26	H51	1.081945
C26	C28	1.386937
C27	H52	1.081761
C27	C28	1.386809
C28	H53	1.081448

Total SCF energy

	Value	Units
Total Energy	-1210.07965633	Eh
Nuclear Repulsion	2516.18123478	Eh
Electronic Energy	-3726.26089111	Eh
One Electron Energy	-6643.24240178	Eh
Two Electron Energy	2916.98151067	Eh
Potential Energy	-2414.85580769	Eh
Kinetic Energy	1204.77615135	Eh
Virial Ratio	2.00440207
Dispersion correction	-0.027409408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.28697	-22.83783	1.44914
y	20.32475	-20.34710	-0.02235
z	9.32435	-9.04827	0.27608
μ [Debye]			3.75010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07965633	Eh
Final Single Point Energy	-1210.10706574
Nuclear Repulsion	2516.18123478	Eh
Dispersion correction	-0.027409408	Eh

Report data

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