Cyphenothrin_RR_CONF161_gas

Title:	Cyphenothrin_RR_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458371
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF161_gas
O	-0.907722	1.838612	-0.495981
O	0.802474	0.397518	-0.445166
O	-1.926315	-3.825186	0.351024
N	-3.717221	2.108328	-2.219390
C	1.563186	2.267239	2.007546
C	2.492409	2.477413	0.860200
C	1.001429	2.536497	0.617542
C	1.449799	0.891772	2.618894
C	1.367460	3.383705	3.004919
C	3.321078	3.704611	0.732604
C	0.340628	1.466476	-0.148638
C	3.590402	4.337989	-0.409793
C	3.068191	3.894115	-1.741943
C	4.456784	5.560608	-0.440581
C	-1.695427	0.849823	-1.144292
C	-2.165710	-0.209087	-0.175733
C	-2.824376	1.570558	-1.737223
C	-1.822496	-1.532017	-0.400907
C	-2.900871	0.151450	0.946203
C	-2.205499	-2.505931	0.513376
C	-3.288569	-0.829639	1.843484
C	-2.939372	-2.154753	1.638297
C	-0.808369	-4.228284	-0.325180
C	-0.946592	-5.312327	-1.179222
C	0.431620	-3.629749	-0.137225
C	0.164495	-5.802473	-1.847856
C	1.530989	-4.122917	-0.822669
C	1.405565	-5.207783	-1.678103
H	2.955124	1.565921	0.488231
H	0.566240	3.520273	0.483541
H	2.168954	0.793135	3.434011
H	0.454358	0.728190	3.035699
H	1.649783	0.094374	1.906972
H	0.398384	3.291655	3.497473
H	2.136082	3.345127	3.779597
H	1.412791	4.369283	2.542081
H	3.760128	4.088216	1.649256
H	2.412656	4.654056	-2.175139
H	3.890028	3.757382	-2.448611
H	2.514188	2.959592	-1.694900
H	4.792541	5.852395	0.553673
H	5.341811	5.398052	-1.060336
H	3.923088	6.407936	-0.878228
H	-1.133631	0.381760	-1.959533
H	-1.240552	-1.795198	-1.274698
H	-3.171096	1.185433	1.118223
H	-3.864272	-0.561617	2.719116
H	-3.233013	-2.921766	2.342575
H	-1.919746	-5.766733	-1.310704
H	0.543588	-2.781401	0.525852
H	0.053933	-6.649694	-2.511585
H	2.494243	-3.651123	-0.681864
H	2.269095	-5.586814	-2.207451

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	1.348151
O1	C15	1.420736
O2	C11	1.201625
O3	C23	1.367312
O3	C20	1.358210
N4	C17	1.148414
C5	C7	1.523214
C5	C8	1.509474
C5	C6	1.491319
C5	C9	1.509820
C6	H29	1.087788
C6	C7	1.511752
C6	C10	1.486266
C7	H30	1.084048
C7	C11	1.472628
C8	H33	1.087506
C8	H31	1.091480
C8	H32	1.091507
C9	H35	1.091968
C9	H36	1.089788
C9	H34	1.090959
C10	C12	1.333707
C10	H37	1.086356
C12	C13	1.498116
C12	C14	1.498787
C13	H38	1.093113
C13	H39	1.092470
C13	H40	1.087412
C14	H43	1.092855
C14	H42	1.092609
C14	H41	1.089226
C15	H44	1.095133
C15	C17	1.464770
C15	C16	1.510153
C16	C19	1.388952
C16	C18	1.385151
C18	H45	1.082328
C18	C20	1.389645
C19	C21	1.384904
C19	H46	1.082466
C20	C22	1.388288
C21	H47	1.081666
C21	C22	1.385629
C22	H48	1.081916
C23	C25	1.389656
C23	C24	1.386954
C24	C26	1.386300
C24	H49	1.082036
C25	H50	1.082544
C25	C27	1.386240
C26	H51	1.081917
C26	C28	1.386624
C27	C28	1.387239
C27	H52	1.081792
C28	H53	1.081461

Total SCF energy

	Value	Units
Total Energy	-1210.08247797	Eh
Nuclear Repulsion	2496.59066406	Eh
Electronic Energy	-3706.67314204	Eh
One Electron Energy	-6604.10563528	Eh
Two Electron Energy	2897.43249325	Eh
Potential Energy	-2414.85267580	Eh
Kinetic Energy	1204.77019782	Eh
Virial Ratio	2.00440937
Dispersion correction	-0.026540095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.32492	-25.95064	1.37427
y	21.41293	-21.44172	-0.02879
z	9.20579	-8.35888	0.84691
μ [Debye]			4.10382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08247797	Eh
Final Single Point Energy	-1210.10901807
Nuclear Repulsion	2496.59066406	Eh
Dispersion correction	-0.026540095	Eh

Report data

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