Cyphenothrin_RR_CONF22_water

Title:	Cyphenothrin_RR_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413497
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF22_water
O	-1.193869	1.249812	1.257714
O	-0.821619	2.325376	-0.669098
O	-1.512726	-2.954334	-1.558906
N	-3.796657	0.842853	3.243466
C	2.005779	0.953722	-0.169198
C	2.108045	2.435638	0.023843
C	1.015659	1.680748	0.736265
C	1.568834	0.429889	-1.513845
C	2.980307	0.046596	0.537705
C	3.187474	3.054017	0.832334
C	-0.388019	1.816861	0.333928
C	4.267573	3.660172	0.332685
C	4.552615	3.775505	-1.132796
C	5.297236	4.273003	1.232056
C	-2.572918	1.179023	0.958602
C	-2.932132	0.026132	0.038485
C	-3.240140	0.990874	2.248335
C	-1.995890	-0.940421	-0.298840
C	-4.234830	-0.049064	-0.436767
C	-2.378459	-1.992202	-1.124165
C	-4.601546	-1.110197	-1.249431
C	-3.681548	-2.086843	-1.594366
C	-0.339490	-3.218177	-0.891731
C	-0.312536	-3.469088	0.474179
C	0.816926	-3.295555	-1.653170
C	0.896198	-3.784031	1.078012
C	2.016584	-3.626608	-1.038668
C	2.062677	-3.864858	0.327861
H	1.772637	3.013838	-0.832324
H	1.161808	1.499879	1.795760
H	2.450514	0.202903	-2.116395
H	0.997827	-0.494952	-1.411729
H	0.967201	1.139916	-2.077548
H	3.254071	0.412602	1.526742
H	2.554623	-0.951978	0.657320
H	3.897472	-0.053525	-0.046404
H	3.079307	3.001708	1.911879
H	5.516425	3.317379	-1.368935
H	3.799757	3.300062	-1.759262
H	4.630065	4.823361	-1.433538
H	5.418730	5.338216	1.019973
H	5.038278	4.166653	2.285227
H	6.276646	3.813818	1.075707
H	-2.941373	2.119939	0.536075
H	-0.981000	-0.884861	0.070825
H	-4.958852	0.711370	-0.171202
H	-5.615686	-1.179887	-1.618956
H	-3.967579	-2.914358	-2.230733
H	-1.219167	-3.421293	1.064047
H	0.776989	-3.101834	-2.717519
H	0.921325	-3.974254	2.142852
H	2.918200	-3.689037	-1.633560
H	3.000335	-4.114341	0.806183

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	C11	1.350674
O1	C15	1.412889
O2	C11	1.205262
O3	C23	1.375216
O3	C20	1.365354
N4	C17	1.149742
C5	C6	1.497931
C5	C8	1.507779
C5	C9	1.507413
C5	C7	1.526030
C6	C10	1.483650
C6	H29	1.086202
C6	C7	1.506888
C7	H30	1.084713
C7	C11	1.466531
C8	H32	1.091699
C8	H31	1.091764
C8	H33	1.088054
C9	H34	1.089542
C9	H35	1.092092
C9	H36	1.091970
C10	H37	1.086211
C10	C12	1.335547
C12	C13	1.497393
C12	C14	1.498211
C13	H40	1.092907
C13	H38	1.092964
C13	H39	1.088715
C14	H41	1.092895
C14	H43	1.092950
C14	H42	1.089743
C15	H44	1.095268
C15	C17	1.464239
C15	C16	1.518159
C16	C18	1.387286
C16	C19	1.388719
C18	H45	1.081546
C18	C20	1.390598
C19	H46	1.083048
C19	C21	1.385968
C20	C22	1.388556
C21	C22	1.385357
C21	H47	1.081612
C22	H48	1.082385
C23	C24	1.389026
C23	C25	1.386750
C24	C26	1.387386
C24	H49	1.082686
C25	H50	1.082572
C25	C27	1.387944
C26	H51	1.081989
C26	C28	1.389220
C27	C28	1.387908
C27	H52	1.081991
C28	H53	1.081775

Solvation input


CPCM Dielectric	-0.03533133Eh
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	-1210.09208310	Eh
Nuclear Repulsion	2556.22164481	Eh
Electronic Energy	-3766.31372792	Eh
One Electron Energy	-6723.48237709	Eh
Two Electron Energy	2957.16864917	Eh
Potential Energy	-2414.78691485	Eh
Kinetic Energy	1204.69483175	Eh
Virial Ratio	2.00448018
Dispersion correction	-0.029376123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.11220	-34.18352	1.92868
y	11.56707	-11.84277	-0.27570
z	-4.36368	3.57464	-0.78904
μ [Debye]			5.34287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0920831	Eh
Final Single Point Energy	-1210.12145923
CPCM Dielectric	-0.03533133	Eh
Nuclear Repulsion	2556.22164481	Eh
Dispersion correction	-0.029376123	Eh

Report data

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