Cyphenothrin_RS_CONF48_water

Title:	Cyphenothrin_RS_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459067
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF48_water
O	-1.315908	2.992306	-0.988829
O	-1.608247	-1.087038	0.071734
O	-3.475842	-1.925698	-0.804278
O	3.114787	-0.078142	1.561551
N	-0.367876	-2.342205	-2.810749
C	-2.916588	1.568441	0.219340
C	-3.276134	0.952410	1.525607
C	-3.578049	0.195228	0.237578
C	-1.509969	1.792488	-0.242232
C	-1.123175	1.741913	-1.655141
C	-2.226119	0.494252	2.508958
C	-4.504635	1.496186	2.218573
C	-2.914065	-1.033154	-0.213492
C	0.307271	1.455122	-2.020636
C	-2.131209	1.396273	-2.716947
C	-0.900025	-2.272708	-0.248132
C	0.369851	-2.288248	0.565426
C	-0.611807	-2.297753	-1.687276
C	1.176765	-1.157176	0.615978
C	0.698459	-3.427031	1.285233
C	2.315776	-1.176688	1.406748
C	1.846601	-3.432101	2.065746
C	2.658350	-2.312825	2.130796
C	3.315080	0.773748	0.499788
C	3.699468	0.297413	-0.747023
C	3.184435	2.133735	0.734943
C	3.957449	1.203527	-1.765234
C	3.456158	3.029582	-0.290828
C	3.839526	2.569769	-1.542630
H	-3.597022	2.337930	-0.131271
H	-4.620785	0.193782	-0.056246
H	-0.727190	1.605856	0.491677
H	-1.271348	0.220472	2.070376
H	-2.032982	1.300016	3.219184
H	-2.587068	-0.362871	3.079273
H	-4.951232	0.740918	2.867529
H	-5.265417	1.819978	1.507889
H	-4.240548	2.354409	2.838991
H	0.603499	2.037603	-2.895460
H	0.439472	0.402257	-2.269342
H	0.986153	1.700024	-1.203654
H	-3.148778	1.667153	-2.439485
H	-2.110628	0.323770	-2.916443
H	-1.889766	1.905439	-3.651877
H	-1.492061	-3.163285	-0.019446
H	0.912263	-0.266912	0.059238
H	0.060518	-4.300330	1.244758
H	2.108759	-4.315320	2.632137
H	3.549291	-2.312570	2.745327
H	3.805675	-0.765725	-0.923958
H	2.882544	2.487769	1.712456
H	4.259801	0.835897	-2.736961
H	3.359343	4.091615	-0.107555
H	4.045243	3.270358	-2.340680

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	C9	1.426405
O1	C10	1.429895
O2	C16	1.417641
O2	C13	1.337691
O3	C13	1.208824
O4	C21	1.367182
O4	C24	1.375927
N5	C18	1.150509
C6	C7	1.488322
C6	H30	1.085372
C6	C9	1.497272
C6	C8	1.524328
C7	C12	1.511658
C7	C11	1.509775
C7	C8	1.524302
C8	C13	1.467399
C8	H31	1.083343
C9	C10	1.465769
C9	H32	1.089127
C10	C15	1.504338
C10	C14	1.503998
C11	H33	1.085770
C11	H35	1.090964
C11	H34	1.091320
C12	H37	1.090276
C12	H38	1.091424
C12	H36	1.091340
C14	H40	1.089888
C14	H41	1.090100
C14	H39	1.091949
C15	H42	1.088948
C15	H44	1.091622
C15	H43	1.091093
C16	H45	1.093586
C16	C18	1.467935
C16	C17	1.508212
C17	C20	1.386698
C17	C19	1.390320
C19	H46	1.082816
C19	C21	1.386739
C20	C22	1.388329
C20	H47	1.082247
C21	C23	1.390111
C22	C23	1.384177
C22	H48	1.081481
C23	H49	1.082324
C24	C26	1.386337
C24	C25	1.388952
C25	H50	1.082981
C25	C27	1.387210
C26	H51	1.082594
C26	C28	1.388734
C27	H52	1.082045
C27	C29	1.389272
C28	H53	1.082070
C28	C29	1.387590
C29	H54	1.081678

Solvation input


CPCM Dielectric	-0.04376112Eh
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	-1285.31711111	Eh
Nuclear Repulsion	2860.10311245	Eh
Electronic Energy	-4145.42022356	Eh
One Electron Energy	-7433.58474739	Eh
Two Electron Energy	3288.16452383	Eh
Potential Energy	-2564.98925421	Eh
Kinetic Energy	1279.67214310	Eh
Virial Ratio	2.00441126
Dispersion correction	-0.034596852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.87316	10.15769	0.28454
y	12.94129	-13.08703	-0.14574
z	2.85582	-0.67521	2.18061
μ [Debye]			5.60191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31711111	Eh
Final Single Point Energy	-1285.35170796
CPCM Dielectric	-0.04376112	Eh
Nuclear Repulsion	2860.10311245	Eh
Dispersion correction	-0.034596852	Eh

Report data

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