Cyphenothrin_RR_CONF90_water

Title:	Cyphenothrin_RR_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458932
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_CONF90_water
O	-1.169451	1.706053	0.247182
O	-1.511632	2.025802	-1.932013
O	-1.249921	-3.288421	-0.653485
N	-2.994843	1.407328	2.974586
C	1.502341	3.160090	-0.245756
C	1.687822	1.684572	-0.067539
C	0.702285	2.187229	-1.102212
C	0.842140	3.956394	0.853185
C	2.565602	3.938471	-0.980881
C	2.903731	0.971972	-0.528730
C	-0.748760	1.979805	-0.996980
C	3.849012	0.469914	0.271073
C	3.819915	0.571157	1.764587
C	5.029972	-0.260570	-0.290523
C	-2.532688	1.356471	0.402581
C	-2.842895	-0.026388	-0.130997
C	-2.770752	1.398600	1.846437
C	-1.858345	-1.008030	-0.110335
C	-4.113719	-0.297958	-0.610443
C	-2.158835	-2.273206	-0.594724
C	-4.401978	-1.574800	-1.074816
C	-3.433822	-2.562813	-1.072690
C	-0.006637	-3.117741	-0.079664
C	0.137365	-3.179285	1.298671
C	1.087654	-2.930202	-0.908708
C	1.404466	-3.054496	1.850280
C	2.351664	-2.814744	-0.345013
C	2.513068	-2.875358	1.032331
H	1.236496	1.287279	0.835634
H	1.029796	2.133701	-2.134967
H	0.191876	3.362452	1.491014
H	1.611128	4.390641	1.494622
H	0.256314	4.781176	0.443218
H	3.379326	4.197917	-0.300989
H	2.993388	3.381480	-1.813397
H	2.155959	4.868906	-1.377551
H	3.023145	0.855505	-1.602097
H	3.707899	-0.417944	2.217702
H	4.764235	0.974047	2.138018
H	3.018633	1.203444	2.142434
H	5.100686	-1.269389	0.125337
H	4.984545	-0.344797	-1.376072
H	5.962881	0.245315	-0.028639
H	-3.195301	2.096414	-0.058754
H	-0.869603	-0.782499	0.267965
H	-4.869591	0.476817	-0.625827
H	-5.390794	-1.800380	-1.450875
H	-3.657045	-3.554293	-1.445301
H	-0.728321	-3.324684	1.932837
H	0.954367	-2.882825	-1.982060
H	1.524253	-3.101168	2.924663
H	3.211475	-2.674901	-0.987203
H	3.499741	-2.783722	1.467002

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	C15	1.415900
O1	C11	1.341589
O2	C11	1.207632
O3	C20	1.363906
O3	C23	1.379912
N4	C17	1.150223
C5	C6	1.497771
C5	C9	1.508910
C5	C7	1.523176
C5	C8	1.509184
C6	H29	1.085015
C6	C10	1.482879
C6	C7	1.514759
C7	H30	1.084763
C7	C11	1.469568
C8	H31	1.087399
C8	H33	1.091572
C8	H32	1.091492
C9	H35	1.089184
C9	H36	1.091267
C9	H34	1.091656
C10	H37	1.086251
C10	C12	1.336152
C12	C13	1.497224
C12	C14	1.497886
C13	H40	1.088397
C13	H39	1.092479
C13	H38	1.093701
C14	H41	1.093460
C14	H42	1.089759
C14	H43	1.093079
C15	C16	1.514342
C15	C17	1.463957
C15	H44	1.095172
C16	C19	1.385140
C16	C18	1.390463
C18	H45	1.082398
C18	C20	1.387659
C19	C21	1.388906
C19	H46	1.082523
C20	C22	1.392090
C21	C22	1.383293
C21	H47	1.081695
C22	H48	1.082451
C23	C24	1.387203
C23	C25	1.385625
C24	H49	1.082922
C24	C26	1.387584
C25	C27	1.388814
C25	H50	1.082633
C26	C28	1.389291
C26	H51	1.082047
C27	H52	1.082238
C27	C28	1.388093
C28	H53	1.082063

Solvation input


CPCM Dielectric	-0.03807889Eh
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	-1210.09080549	Eh
Nuclear Repulsion	2612.20238129	Eh
Electronic Energy	-3822.29318678	Eh
One Electron Energy	-6835.68695409	Eh
Two Electron Energy	3013.39376732	Eh
Potential Energy	-2414.79183630	Eh
Kinetic Energy	1204.70103080	Eh
Virial Ratio	2.00447395
Dispersion correction	-0.030498248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.99263	-30.25957	1.73306
y	11.47454	-11.36762	0.10692
z	1.59059	-1.92932	-0.33873
μ [Debye]			4.49666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09080549	Eh
Final Single Point Energy	-1210.12130374
CPCM Dielectric	-0.03807889	Eh
Nuclear Repulsion	2612.20238129	Eh
Dispersion correction	-0.030498248	Eh

Report data

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