Cyphenothrin_RS_CONF5_water

Title:	Cyphenothrin_RS_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413295
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF5_water
O	-2.389162	2.553080	-2.132783
O	-1.723254	-1.676922	1.051418
O	-1.128413	0.469114	1.239038
O	3.154526	-0.009491	-1.361434
N	-0.551594	-4.472842	2.364080
C	-3.530786	1.122620	-0.460717
C	-4.161574	1.066430	0.884511
C	-3.305932	-0.103820	0.419476
C	-2.398340	2.039753	-0.801527
C	-1.339513	1.663140	-1.739191
C	-3.718996	1.965721	2.010903
C	-5.642582	0.771074	0.926315
C	-1.959846	-0.354426	0.944226
C	0.020773	2.287802	-1.595743
C	-1.342590	0.317034	-2.410539
C	-0.387005	-2.062195	1.370736
C	0.484752	-2.032931	0.138269
C	-0.494341	-3.414394	1.918222
C	1.461603	-1.051772	0.026818
C	0.249942	-2.924963	-0.901046
C	2.212284	-0.971099	-1.140193
C	1.007355	-2.830411	-2.058274
C	1.987531	-1.859374	-2.184407
C	3.706210	0.682792	-0.307460
C	4.378459	0.021526	0.711741
C	3.626652	2.066290	-0.331394
C	4.969721	0.764122	1.723159
C	4.233958	2.797881	0.680639
C	4.900262	2.151736	1.712229
H	-4.190693	0.919989	-1.298034
H	-3.848036	-0.996907	0.134137
H	-2.149678	2.788480	-0.051935
H	-3.928638	1.492465	2.971361
H	-2.665106	2.227455	1.996652
H	-4.287535	2.896432	1.973659
H	-5.918740	0.297667	1.869891
H	-5.950029	0.109159	0.116149
H	-6.215658	1.695608	0.836818
H	0.508005	2.397078	-2.566397
H	0.655907	1.651917	-0.978287
H	-0.028582	3.269144	-1.123293
H	-0.898670	0.388754	-3.405262
H	-2.342235	-0.101560	-2.517302
H	-0.740337	-0.390096	-1.839010
H	0.034538	-1.429538	2.157207
H	1.617506	-0.356921	0.841873
H	-0.514412	-3.687684	-0.816605
H	0.835559	-3.520999	-2.872772
H	2.575787	-1.785572	-3.090126
H	4.442520	-1.059465	0.717702
H	3.102444	2.565731	-1.136475
H	5.492693	0.252609	2.520288
H	4.177018	3.878217	0.662227
H	5.367362	2.725415	2.501458

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	C10	1.431318
O1	C9	1.426826
O2	C16	1.426871
O2	C13	1.347762
O3	C13	1.206819
O4	C21	1.364352
O4	C24	1.376398
N5	C18	1.149948
C6	C9	1.496569
C6	H30	1.085190
C6	C7	1.486839
C6	C8	1.526255
C7	C12	1.510751
C7	C11	1.507766
C7	C8	1.522454
C8	H31	1.083005
C8	C13	1.466327
C9	H32	1.088261
C9	C10	1.463614
C10	C15	1.504234
C10	C14	1.503715
C11	H33	1.091055
C11	H34	1.085998
C11	H35	1.091259
C12	H38	1.091416
C12	H36	1.091198
C12	H37	1.090424
C14	H40	1.090411
C14	H39	1.091561
C14	H41	1.090265
C15	H42	1.091642
C15	H43	1.088995
C15	H44	1.090590
C16	H45	1.093842
C16	C17	1.509898
C16	C18	1.462773
C17	C20	1.389616
C17	C19	1.389004
C19	H46	1.082330
C19	C21	1.389944
C20	C22	1.386287
C20	H47	1.083102
C21	C23	1.389219
C22	C23	1.385485
C22	H48	1.081588
C23	H49	1.082506
C24	C26	1.385990
C24	C25	1.388511
C25	H50	1.082904
C25	C27	1.387085
C26	H51	1.082770
C26	C28	1.388617
C27	H52	1.081924
C27	C29	1.389394
C28	C29	1.387675
C28	H53	1.081992
C29	H54	1.081745

Solvation input


CPCM Dielectric	-0.03997107Eh
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	-1285.31851125	Eh
Nuclear Repulsion	2806.15531696	Eh
Electronic Energy	-4091.47382822	Eh
One Electron Energy	-7326.15779668	Eh
Two Electron Energy	3234.68396846	Eh
Potential Energy	-2564.98661742	Eh
Kinetic Energy	1279.66810617	Eh
Virial Ratio	2.00441552
Dispersion correction	-0.032729306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.19138	14.18127	-0.01011
y	15.19218	-14.55662	0.63556
z	-2.60572	2.69707	0.09135
μ [Debye]			1.63227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31851125	Eh
Final Single Point Energy	-1285.35124056
CPCM Dielectric	-0.03997107	Eh
Nuclear Repulsion	2806.15531696	Eh
Dispersion correction	-0.032729306	Eh

Report data

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