Cyphenothrin_RS_CONF34_water

Title:	Cyphenothrin_RS_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420123
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_CONF34_water
O	-2.667599	3.243904	-1.037918
O	-1.864975	-1.940327	0.182407
O	-2.585020	-0.190205	1.367029
O	2.854178	-0.285316	-0.866066
N	-0.273356	-4.757755	0.819084
C	-3.602052	0.953969	-1.243190
C	-4.744589	0.078535	-0.867345
C	-3.338654	-0.506659	-0.889195
C	-3.079091	2.051172	-0.371754
C	-1.670545	2.447569	-0.388297
C	-5.501031	0.263476	0.423953
C	-5.629625	-0.401455	-1.993847
C	-2.596689	-0.819756	0.337351
C	-1.061566	3.048698	0.848050
C	-0.688193	1.763159	-1.299562
C	-1.003006	-2.287877	1.262781
C	0.202852	-1.381487	1.334915
C	-0.603414	-3.670828	0.999593
C	1.043198	-1.271672	0.234618
C	0.440514	-0.635534	2.480028
C	2.113250	-0.390303	0.277089
C	1.518330	0.237046	2.510249
C	2.352291	0.377074	1.412001
C	4.171338	0.105779	-0.806555
C	4.585682	1.083373	-1.697849
C	5.072505	-0.496258	0.062287
C	5.921318	1.461209	-1.720838
C	6.401096	-0.098265	0.038459
C	6.831684	0.878560	-0.850549
H	-3.492073	1.151805	-2.304463
H	-3.119246	-1.163252	-1.722095
H	-3.636194	2.243755	0.542591
H	-5.935760	-0.684826	0.743350
H	-4.907212	0.647433	1.248299
H	-6.323847	0.961671	0.261761
H	-5.072403	-0.536270	-2.921432
H	-6.424852	0.321324	-2.184168
H	-6.097973	-1.354300	-1.742102
H	-1.812139	3.507059	1.492311
H	-0.320050	3.806912	0.589854
H	-0.552318	2.274056	1.423961
H	-1.143850	1.401096	-2.219897
H	-0.236822	0.911430	-0.789485
H	0.120532	2.444958	-1.569586
H	-1.538981	-2.280740	2.216830
H	0.867550	-1.853212	-0.663433
H	-0.214981	-0.726720	3.336116
H	1.704470	0.831849	3.394157
H	3.173045	1.081329	1.448219
H	3.870965	1.540137	-2.370577
H	4.748375	-1.268357	0.748853
H	6.246049	2.221854	-2.418463
H	7.104677	-0.563585	0.716223
H	7.870245	1.180560	-0.866186

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	1.431878
O1	C9	1.426783
O2	C13	1.347254
O2	C16	1.425128
O3	C13	1.206941
O4	C21	1.366309
O4	C24	1.375284
N5	C18	1.150188
C6	H30	1.085143
C6	C9	1.495575
C6	C7	1.487627
C6	C8	1.525819
C7	C11	1.507932
C7	C8	1.523018
C7	C12	1.510856
C8	H31	1.083040
C8	C13	1.467296
C9	C10	1.463354
C9	H32	1.087878
C10	C14	1.503584
C10	C15	1.504605
C11	H35	1.091242
C11	H34	1.086089
C11	H33	1.091000
C12	H36	1.090452
C12	H38	1.091164
C12	H37	1.091338
C14	H41	1.091365
C14	H39	1.090196
C14	H40	1.091513
C15	H42	1.088912
C15	H44	1.091695
C15	H43	1.090576
C16	H45	1.094317
C16	C18	1.463385
C16	C17	1.510245
C17	C20	1.387160
C17	C19	1.388846
C19	C21	1.386949
C19	H46	1.084222
C20	C22	1.387082
C20	H47	1.082070
C21	C23	1.390695
C22	H48	1.081542
C22	C23	1.386091
C23	H49	1.082092
C24	C26	1.389042
C24	C25	1.386281
C25	C27	1.388241
C25	H50	1.082597
C26	C28	1.387127
C26	H51	1.082853
C27	C29	1.387678
C27	H52	1.081994
C28	H53	1.082087
C28	C29	1.389219
C29	H54	1.081692

Solvation input


CPCM Dielectric	-0.04109067Eh
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	-1285.31795391	Eh
Nuclear Repulsion	2739.72898516	Eh
Electronic Energy	-4025.04693907	Eh
One Electron Energy	-7193.50923351	Eh
Two Electron Energy	3168.46229445	Eh
Potential Energy	-2564.98104460	Eh
Kinetic Energy	1279.66309069	Eh
Virial Ratio	2.00441903
Dispersion correction	-0.030825812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.15764	14.41096	0.25331
y	15.30704	-14.45906	0.84798
z	-3.58353	4.06592	0.48239
μ [Debye]			2.56198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31795391	Eh
Final Single Point Energy	-1285.34877972
CPCM Dielectric	-0.04109067	Eh
Nuclear Repulsion	2739.72898516	Eh
Dispersion correction	-0.030825812	Eh

Report data

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