Cyhalothrin_gamma_CONF40_gas

Title:	Cyhalothrin_gamma_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456253
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_gamma_CONF40_gas
Cl	-3.873692	3.683650	-0.451979
F	-3.779802	-0.111256	0.363039
F	-5.317559	1.039233	-0.609190
F	-4.755138	1.497462	1.412615
O	2.210999	1.792416	0.690145
O	0.410267	0.479556	0.555862
O	2.396977	-3.844299	-0.077989
N	4.882124	1.984812	2.618270
C	0.051819	2.212266	-2.077894
C	-0.970283	2.653425	-1.067424
C	0.493156	2.543424	-0.667468
C	0.080588	0.791560	-2.586281
C	0.430687	3.223001	-3.134649
C	-1.998641	1.742854	-0.555397
C	0.983005	1.488460	0.243573
C	-3.250865	2.084840	-0.278921
C	2.866202	0.788393	1.467130
C	-4.280474	1.119204	0.225760
C	3.315552	-0.365698	0.603579
C	3.995696	1.468891	2.101862
C	2.667051	-1.584935	0.724673
C	4.313345	-0.186125	-0.346045
C	2.994444	-2.626661	-0.133966
C	4.653084	-1.241881	-1.176230
C	3.992723	-2.456452	-1.084276
C	1.103415	-3.963621	0.354543
C	0.812257	-5.026895	1.195226
C	0.101251	-3.095161	-0.060161
C	-0.492055	-5.219276	1.625532
C	-1.194378	-3.288181	0.392535
C	-1.497476	-4.347840	1.234990
H	-1.298795	3.680652	-1.172442
H	1.011637	3.488644	-0.556273
H	-0.169889	0.044621	-1.838171
H	-0.624056	0.682003	-3.411630
H	1.074737	0.550206	-2.965495
H	-0.254248	3.163185	-3.981697
H	0.399629	4.245042	-2.756120
H	1.439372	3.036455	-3.506152
H	-1.728513	0.711316	-0.388852
H	2.203785	0.425850	2.259751
H	1.889006	-1.709011	1.466056
H	4.826467	0.763048	-0.434747
H	5.434808	-1.116638	-1.913212
H	4.246081	-3.276687	-1.742916
H	1.604266	-5.696303	1.504101
H	0.326948	-2.267450	-0.719459
H	-0.718013	-6.050587	2.280010
H	-1.971495	-2.601176	0.084448
H	-2.510983	-4.492394	1.583266

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.724545
F2	C18	1.335496
F3	C18	1.333822
F4	C18	1.333045
O5	C15	1.341561
O5	C17	1.428656
O6	C15	1.201433
O7	C26	1.369169
O7	C23	1.357477
N8	C20	1.148306
C9	C13	1.510582
C9	C12	1.509202
C9	C10	1.503450
C9	C11	1.514512
C10	H32	1.083579
C10	C14	1.465889
C10	C11	1.521091
C11	C15	1.477463
C11	H33	1.083802
C12	H34	1.086428
C12	H35	1.090746
C12	H36	1.091049
C13	H39	1.090990
C13	H38	1.090329
C13	H37	1.090965
C14	H40	1.079248
C14	C16	1.327199
C16	C18	1.499083
C17	C20	1.463461
C17	H41	1.094752
C17	C19	1.509822
C19	C22	1.389109
C19	C21	1.386274
C21	H42	1.081849
C21	C23	1.389115
C22	H43	1.082632
C22	C24	1.385370
C23	C25	1.388748
C24	H44	1.081629
C24	C25	1.385538
C25	H45	1.082027
C26	C27	1.386388
C26	C28	1.389437
C27	H46	1.082030
C27	C29	1.386868
C28	C30	1.385945
C28	H47	1.081997
C29	H48	1.081886
C29	C31	1.386649
C30	C31	1.387255
C30	H49	1.082037
C31	H50	1.081383

Total SCF energy

	Value	Units
Total Energy	-1928.16328962	Eh
Nuclear Repulsion	3235.25073033	Eh
Electronic Energy	-5163.41401995	Eh
One Electron Energy	-9077.14459791	Eh
Two Electron Energy	3913.73057795	Eh
Potential Energy	-3849.84587391	Eh
Kinetic Energy	1921.68258429	Eh
Virial Ratio	2.00337241
Dispersion correction	-0.027289054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.56938	-32.44745	0.12193
y	-13.63177	13.47365	-0.15813
z	-15.92907	14.45726	-1.47181
μ [Debye]			3.77531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16328962	Eh
Final Single Point Energy	-1928.19057867
Nuclear Repulsion	3235.25073033	Eh
Dispersion correction	-0.027289054	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License