Cyphenothrin_RR_CONF127_gas

Title:	Cyphenothrin_RR_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420822
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_CONF127_gas
O	-1.229565	1.919551	-0.594337
O	0.448733	0.474330	-0.913795
O	-2.093655	-3.689104	0.285816
N	-4.197392	2.399726	-1.955410
C	1.717043	2.121361	1.445686
C	2.337465	2.542675	0.151685
C	0.834189	2.521174	0.270393
C	1.823322	0.676438	1.868646
C	1.707276	3.084369	2.607232
C	3.031985	3.843939	-0.034841
C	0.050295	1.516984	-0.469635
C	4.226153	4.154833	0.470809
C	5.027960	3.224204	1.327849
C	4.868674	5.481429	0.199871
C	-2.128424	0.995443	-1.195905
C	-2.530554	-0.089402	-0.225657
C	-3.283012	1.792514	-1.617610
C	-2.121420	-1.392879	-0.459466
C	-3.261741	0.229358	0.911923
C	-2.436048	-2.386115	0.460476
C	-3.582514	-0.771469	1.813188
C	-3.167252	-2.076027	1.598741
C	-0.944768	-4.028565	-0.373026
C	-1.009313	-5.116363	-1.230967
C	0.256656	-3.363052	-0.164266
C	0.137926	-5.542762	-1.881727
C	1.392526	-3.792994	-0.832072
C	1.341202	-4.880939	-1.690796
H	2.733969	1.720320	-0.439882
H	0.340904	3.480754	0.381559
H	0.955564	0.374117	2.457665
H	1.913367	-0.005504	1.026857
H	2.706433	0.546125	2.497184
H	1.619435	4.121528	2.287578
H	0.875106	2.863691	3.277586
H	2.629795	2.997981	3.184222
H	2.529466	4.576772	-0.659545
H	4.529479	2.273561	1.506087
H	5.994604	3.012203	0.864128
H	5.245023	3.679732	2.297207
H	4.242895	6.123211	-0.418607
H	5.079998	6.012590	1.131057
H	5.826753	5.355087	-0.309874
H	-1.682451	0.548647	-2.090368
H	-1.543603	-1.625319	-1.344579
H	-3.585319	1.246834	1.090571
H	-4.156798	-0.534852	2.698695
H	-3.409092	-2.858639	2.305566
H	-1.953499	-5.623512	-1.378964
H	0.310540	-2.511991	0.502203
H	0.085202	-6.393146	-2.548400
H	2.325692	-3.268805	-0.675671
H	2.232739	-5.210553	-2.206343

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	1.347461
O1	C15	1.422606
O2	C11	1.201315
O3	C23	1.367204
O3	C20	1.358499
N4	C17	1.148436
C5	C7	1.523350
C5	C8	1.509302
C5	C6	1.495616
C5	C9	1.508863
C6	C7	1.508109
C6	H29	1.087858
C6	C10	1.486754
C7	C11	1.473271
C7	H30	1.084657
C8	H32	1.087089
C8	H33	1.091754
C8	H31	1.091488
C9	H36	1.091523
C9	H34	1.088850
C9	H35	1.091137
C10	C12	1.333557
C10	H37	1.086197
C12	C14	1.498699
C12	C13	1.497826
C13	H39	1.092878
C13	H40	1.092830
C13	H38	1.088106
C14	H41	1.089036
C14	H43	1.092574
C14	H42	1.092656
C15	H44	1.094798
C15	C17	1.465002
C15	C16	1.509960
C16	C19	1.389363
C16	C18	1.386041
C18	H45	1.082278
C18	C20	1.389893
C19	C21	1.384496
C19	H46	1.082532
C20	C22	1.387970
C21	H47	1.081625
C21	C22	1.385749
C22	H48	1.081929
C23	C25	1.389211
C23	C24	1.386915
C24	C26	1.386168
C24	H49	1.081938
C25	H50	1.082307
C25	C27	1.386007
C26	H51	1.081844
C26	C28	1.386484
C27	H52	1.081681
C27	C28	1.386963
C28	H53	1.081329

Total SCF energy

	Value	Units
Total Energy	-1210.08258598	Eh
Nuclear Repulsion	2490.60843294	Eh
Electronic Energy	-3700.69101892	Eh
One Electron Energy	-6592.11337592	Eh
Two Electron Energy	2891.42235699	Eh
Potential Energy	-2414.85804191	Eh
Kinetic Energy	1204.77545593	Eh
Virial Ratio	2.00440508
Dispersion correction	-0.026949030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.63803	-32.98221	1.65582
y	18.42117	-18.56818	-0.14701
z	14.19906	-13.22213	0.97693
μ [Debye]			4.90096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08258598	Eh
Final Single Point Energy	-1210.10953501
Nuclear Repulsion	2490.60843294	Eh
Dispersion correction	-0.026949030	Eh

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