Cyphenothrin_RS_CONF18_water

Title:	Cyphenothrin_RS_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459043
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_CONF18_water
O	-2.902434	3.355844	-0.886820
O	-1.244143	-1.653664	0.026868
O	-2.579557	-0.280095	1.176680
O	3.310216	0.943053	0.307244
N	0.760550	-4.171467	0.762439
C	-3.274911	0.983260	-1.487921
C	-4.245500	-0.142865	-1.459131
C	-2.770799	-0.429128	-1.210257
C	-3.221348	2.041924	-0.432657
C	-1.972899	2.689341	-0.026308
C	-5.272895	-0.277156	-0.363322
C	-4.754619	-0.635254	-2.793352
C	-2.236189	-0.746289	0.117776
C	-1.861673	3.254341	1.363371
C	-0.661021	2.309035	-0.655844
C	-0.552730	-1.962191	1.234096
C	0.406368	-0.865249	1.629411
C	0.168233	-3.204479	0.955407
C	1.437350	-0.515991	0.763758
C	0.222483	-0.186463	2.824192
C	2.299457	0.510610	1.119044
C	1.083691	0.849694	3.157349
C	2.123915	1.199541	2.313345
C	3.975459	0.067894	-0.517395
C	4.298573	0.525215	-1.786380
C	4.375635	-1.192580	-0.091396
C	5.032884	-0.288527	-2.637357
C	5.097143	-2.000155	-0.958494
C	5.429046	-1.555020	-2.231311
H	-2.995281	1.339400	-2.474147
H	-2.245456	-0.909573	-2.026465
H	-4.026338	2.024748	0.299521
H	-5.562058	-1.322612	-0.246541
H	-4.952061	0.085577	0.608753
H	-6.168988	0.280843	-0.640348
H	-5.051187	-1.683748	-2.734030
H	-4.001566	-0.543199	-3.576545
H	-5.628550	-0.058343	-3.101054
H	-1.383568	2.528508	2.023138
H	-2.837487	3.498199	1.783826
H	-1.249443	4.158050	1.371246
H	-0.161692	1.551366	-0.050796
H	0.003308	3.174128	-0.702157
H	-0.771644	1.915144	-1.665149
H	-1.251181	-2.168771	2.050580
H	1.560207	-1.038263	-0.178045
H	-0.584782	-0.462534	3.489691
H	0.945915	1.388939	4.084745
H	2.798255	2.005076	2.574248
H	3.985037	1.512496	-2.101046
H	4.134670	-1.547770	0.902599
H	5.289166	0.071424	-3.625069
H	5.406189	-2.983522	-0.629516
H	5.996553	-2.189068	-2.899120

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	1.426308
O1	C10	1.431343
O2	C13	1.347497
O2	C16	1.425005
O3	C13	1.206862
O4	C21	1.366624
O4	C24	1.374220
N5	C18	1.150279
C6	C9	1.495734
C6	H30	1.085205
C6	C8	1.525145
C6	C7	1.486953
C7	C8	1.522704
C7	C12	1.510561
C7	C11	1.508102
C8	C13	1.466312
C8	H31	1.083055
C9	C10	1.463862
C9	H32	1.088296
C10	C14	1.504262
C10	C15	1.503985
C11	H34	1.086020
C11	H33	1.090977
C11	H35	1.091370
C12	H38	1.091450
C12	H36	1.091243
C12	H37	1.090392
C14	H41	1.091594
C14	H39	1.091197
C14	H40	1.090166
C15	H44	1.089075
C15	H42	1.090630
C15	H43	1.091725
C16	C17	1.509776
C16	C18	1.463125
C16	H45	1.094146
C17	C20	1.386386
C17	C19	1.390777
C19	H46	1.083907
C19	C21	1.386855
C20	H47	1.082026
C20	C22	1.387910
C21	C23	1.389891
C22	C23	1.384486
C22	H48	1.081587
C23	H49	1.082447
C24	C25	1.387036
C24	C26	1.389392
C25	H50	1.082609
C25	C27	1.387642
C26	H51	1.082705
C26	C28	1.387303
C27	C29	1.387740
C27	H52	1.082044
C28	H53	1.082010
C28	C29	1.388657
C29	H54	1.081688

Solvation input


CPCM Dielectric	-0.04037713Eh
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	-1285.31814870	Eh
Nuclear Repulsion	2770.46994922	Eh
Electronic Energy	-4055.78809792	Eh
One Electron Energy	-7255.03190346	Eh
Two Electron Energy	3199.24380554	Eh
Potential Energy	-2564.98645464	Eh
Kinetic Energy	1279.66830594	Eh
Virial Ratio	2.00441508
Dispersion correction	-0.031190654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.55873	17.18243	-0.37630
y	10.26508	-10.18570	0.07938
z	-6.92973	6.94456	0.01484
μ [Debye]			0.97826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.3181487	Eh
Final Single Point Energy	-1285.34933935
CPCM Dielectric	-0.04037713	Eh
Nuclear Repulsion	2770.46994922	Eh
Dispersion correction	-0.031190654	Eh

Report data

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