Fenpropathrin_CONF702_gas

Title:	Fenpropathrin_CONF702_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459461
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF702_gas
O	0.396716	1.847209	0.560041
O	0.530941	3.451959	-0.986988
O	-2.649512	-2.331436	-0.676899
N	-1.577266	1.639537	3.204371
C	3.336557	1.298417	0.347196
C	2.953306	0.844042	-1.031656
C	2.478259	2.201762	-0.519522
C	2.814345	0.580128	1.574110
C	4.740030	1.812027	0.601721
C	3.962180	0.863533	-2.158694
C	1.959922	-0.281152	-1.217082
C	1.057319	2.572345	-0.361411
C	-0.997708	2.090972	0.696581
C	-1.791922	1.202254	-0.227971
C	-1.311287	1.831708	2.103862
C	-1.841884	-0.166052	0.014219
C	-2.424756	1.746735	-1.333820
C	-2.533225	-0.990450	-0.860918
C	-3.127718	0.912816	-2.192951
C	-3.181820	-0.449955	-1.966748
C	-1.687735	-2.989063	0.043391
C	-0.369149	-3.007345	-0.391215
C	-2.065077	-3.666457	1.191038
C	0.577202	-3.705773	0.340639
C	-1.109819	-4.371168	1.909896
C	0.212047	-4.388403	1.492785
H	3.009546	3.037015	-0.963831
H	3.565000	-0.142027	1.901517
H	2.657333	1.279688	2.395909
H	1.888024	0.035259	1.429185
H	5.438104	0.982225	0.727711
H	5.122185	2.449299	-0.193406
H	4.759559	2.400480	1.520538
H	4.660406	1.695983	-2.103971
H	4.548285	-0.057944	-2.162982
H	3.452188	0.933253	-3.120900
H	1.181975	-0.326369	-0.461053
H	1.464061	-0.188376	-2.185561
H	2.483699	-1.239864	-1.206005
H	-1.226325	3.140307	0.489199
H	-1.358164	-0.581409	0.890598
H	-2.363251	2.808835	-1.529075
H	-3.629510	1.329098	-3.055992
H	-3.724451	-1.103809	-2.636752
H	-0.088035	-2.484035	-1.296409
H	-3.097533	-3.641811	1.513649
H	1.605528	-3.719790	0.004265
H	-1.402868	-4.901252	2.806228
H	0.954162	-4.933940	2.059551

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	C13	1.422140
O1	C12	1.345843
O2	C12	1.200892
O3	C21	1.369783
O3	C18	1.358539
N4	C15	1.148388
C5	C9	1.516019
C5	C7	1.517863
C5	C8	1.514583
C5	C6	1.501523
C6	C10	1.512753
C6	C11	1.512368
C6	C7	1.526877
C7	H27	1.085046
C7	C12	1.476957
C8	H30	1.084415
C8	H28	1.091873
C8	H29	1.090592
C9	H32	1.088295
C9	H33	1.091276
C9	H31	1.091674
C10	H34	1.087882
C10	H36	1.091235
C10	H35	1.092089
C11	H39	1.092517
C11	H38	1.091988
C11	H37	1.085738
C13	H40	1.093790
C13	C15	1.464920
C13	C14	1.508440
C14	C16	1.390472
C14	C17	1.385583
C16	H41	1.083765
C16	C18	1.386885
C17	H42	1.081649
C17	C19	1.388410
C18	C20	1.391284
C19	C20	1.382476
C19	H43	1.081631
C20	H44	1.082072
C21	C22	1.388483
C21	C23	1.385043
C22	H45	1.082707
C22	C24	1.385277
C23	H46	1.081966
C23	C25	1.387765
C24	H47	1.082034
C24	C26	1.388079
C25	H48	1.081794
C25	C26	1.386221
C26	H49	1.081466

Total SCF energy

	Value	Units
Total Energy	-1132.67065744	Eh
Nuclear Repulsion	2330.54675727	Eh
Electronic Energy	-3463.21741470	Eh
One Electron Energy	-6169.36712298	Eh
Two Electron Energy	2706.14970828	Eh
Potential Energy	-2260.40081970	Eh
Kinetic Energy	1127.73016227	Eh
Virial Ratio	2.00438092
Dispersion correction	-0.027890922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.99835	-27.01544	0.98290
y	-2.63095	1.87192	-0.75903
z	-4.77101	3.83594	-0.93507
μ [Debye]			3.95132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67065744	Eh
Final Single Point Energy	-1132.69854836
Nuclear Repulsion	2330.54675727	Eh
Dispersion correction	-0.027890922	Eh

Report data

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