Cyphenothrin_RS_CONF37_water

Title:	Cyphenothrin_RS_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459059
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_CONF37_water
O	-2.571434	3.262573	-0.956089
O	-1.883325	-1.943982	0.127622
O	-2.553807	-0.229799	1.390864
O	2.805828	-0.188758	-0.861281
N	-0.267935	-4.780912	0.564305
C	-3.595782	1.011615	-1.176639
C	-4.754949	0.168477	-0.779813
C	-3.371150	-0.463409	-0.854820
C	-3.001373	2.069368	-0.302819
C	-1.580073	2.410274	-0.371722
C	-5.468927	0.357954	0.534811
C	-5.687729	-0.261909	-1.887749
C	-2.599844	-0.823417	0.341021
C	-0.892754	2.950024	0.851397
C	-0.669553	1.706983	-1.341558
C	-1.010247	-2.351599	1.177260
C	0.198524	-1.453805	1.298756
C	-0.607338	-3.712682	0.821335
C	1.019554	-1.259536	0.195830
C	0.461908	-0.803376	2.495312
C	2.093953	-0.387019	0.287386
C	1.546242	0.057829	2.575225
C	2.359321	0.284711	1.475511
C	4.125834	0.191362	-0.815758
C	4.520790	1.205301	-1.675234
C	5.048103	-0.453113	-0.001142
C	5.857107	1.577939	-1.720077
C	6.377880	-0.060027	-0.046024
C	6.788814	0.952834	-0.903309
H	-3.511285	1.225347	-2.237148
H	-3.199568	-1.110915	-1.705901
H	-3.512058	2.259073	0.638784
H	-6.271278	1.086346	0.405828
H	-5.927494	-0.579949	0.851859
H	-4.840250	0.708378	1.348115
H	-6.459698	0.493105	-2.046360
H	-6.185324	-1.199749	-1.635869
H	-5.162089	-0.404457	-2.832542
H	-1.593774	3.420503	1.541066
H	-0.130682	3.683151	0.580915
H	-0.392949	2.137988	1.382547
H	0.178269	2.343285	-1.602649
H	-1.172175	1.420926	-2.264132
H	-0.266915	0.802951	-0.884218
H	-1.539417	-2.406341	2.133937
H	0.823838	-1.765797	-0.742823
H	-0.178307	-0.959423	3.353561
H	1.752916	0.577684	3.500881
H	3.183777	0.981345	1.552105
H	3.789806	1.693005	-2.307635
H	4.740117	-1.253464	0.659920
H	6.166127	2.366250	-2.393768
H	7.097801	-0.557713	0.590339
H	7.828365	1.250070	-0.936021

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	1.432025
O1	C9	1.426656
O2	C13	1.347073
O2	C16	1.424836
O3	C13	1.206927
O4	C24	1.374401
O4	C21	1.365836
N5	C18	1.149945
C6	H30	1.085127
C6	C9	1.495234
C6	C7	1.487286
C6	C8	1.526343
C7	C11	1.507946
C7	C8	1.523091
C7	C12	1.510905
C8	H31	1.083071
C8	C13	1.467840
C9	C10	1.463236
C9	H32	1.087843
C10	C14	1.503249
C10	C15	1.504741
C11	H33	1.091311
C11	H35	1.086046
C11	H34	1.091084
C12	H38	1.090528
C12	H37	1.091141
C12	H36	1.091393
C14	H41	1.091480
C14	H39	1.090148
C14	H40	1.091508
C15	H43	1.088853
C15	H42	1.091719
C15	H44	1.090207
C16	H45	1.094645
C16	C18	1.463409
C16	C17	1.510603
C17	C20	1.387146
C17	C19	1.388624
C19	C21	1.387084
C19	H46	1.084285
C20	C22	1.387026
C20	H47	1.082043
C21	C23	1.390425
C22	H48	1.081574
C22	C23	1.386342
C23	H49	1.082078
C24	C25	1.386637
C24	C26	1.389074
C25	C27	1.388025
C25	H50	1.082647
C26	C28	1.387385
C26	H51	1.082783
C27	C29	1.387784
C27	H52	1.082029
C28	H53	1.082098
C28	C29	1.389133
C29	H54	1.081705

Solvation input


CPCM Dielectric	-0.04132491Eh
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	-1285.31751186	Eh
Nuclear Repulsion	2745.01792559	Eh
Electronic Energy	-4030.33543745	Eh
One Electron Energy	-7204.09298053	Eh
Two Electron Energy	3173.75754308	Eh
Potential Energy	-2564.98266142	Eh
Kinetic Energy	1279.66514957	Eh
Virial Ratio	2.00441706
Dispersion correction	-0.031026232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.93712	14.14537	0.20826
y	15.26938	-14.49837	0.77100
z	-2.99279	3.55830	0.56551
μ [Debye]			2.48734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31751186	Eh
Final Single Point Energy	-1285.34853809
CPCM Dielectric	-0.04132491	Eh
Nuclear Repulsion	2745.01792559	Eh
Dispersion correction	-0.031026232	Eh

Report data

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