Fenpropathrin_CONF226_gas

Title:	Fenpropathrin_CONF226_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419836
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF226_gas
O	0.282617	2.602511	0.679883
O	0.705408	2.685924	-1.511212
O	-0.780302	-2.280675	0.747618
N	-2.389024	3.105944	2.576289
C	3.338983	1.218898	-0.497201
C	3.740667	2.638434	-0.759758
C	2.498305	2.367231	0.068182
C	2.791934	0.357333	-1.613519
C	4.084849	0.381198	0.518292
C	4.907362	3.237468	-0.001606
C	3.652581	3.223808	-2.152115
C	1.115932	2.578023	-0.388975
C	-1.098589	2.530697	0.377757
C	-1.492756	1.154046	-0.108530
C	-1.801344	2.856692	1.621432
C	-1.003875	0.034414	0.548417
C	-2.335552	1.015372	-1.199596
C	-1.349400	-1.231010	0.097856
C	-2.688655	-0.253725	-1.629865
C	-2.197616	-1.382290	-0.994302
C	-1.413039	-3.493694	0.762230
C	-2.705659	-3.624052	1.253936
C	-0.707940	-4.602248	0.321938
C	-3.289851	-4.879789	1.298951
C	-1.301059	-5.855249	0.380319
C	-2.592778	-5.998506	0.863420
H	2.613244	2.517618	1.136282
H	3.618116	-0.127928	-2.136721
H	2.155435	-0.429834	-1.204917
H	2.203316	0.894638	-2.349795
H	4.412225	0.942530	1.390745
H	3.447358	-0.428703	0.876785
H	4.968785	-0.072919	0.065749
H	4.846232	4.326766	-0.019428
H	4.949316	2.937216	1.043583
H	5.853623	2.953020	-0.465875
H	2.840932	2.834936	-2.756183
H	3.523399	4.305823	-2.097040
H	4.588379	3.033995	-2.681610
H	-1.377813	3.278141	-0.372557
H	-0.349357	0.128751	1.406198
H	-2.703116	1.889924	-1.720204
H	-3.340651	-0.369531	-2.485213
H	-2.466858	-2.366805	-1.353143
H	-3.245861	-2.753760	1.604708
H	0.298567	-4.480282	-0.056256
H	-4.295005	-4.983935	1.685701
H	-0.750087	-6.721565	0.038956
H	-3.053313	-6.976242	0.905920

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	C12	1.355533
O1	C13	1.415686
O2	C12	1.199829
O3	C21	1.368205
O3	C18	1.359360
N4	C15	1.148584
C5	C8	1.512522
C5	C7	1.531361
C5	C9	1.513038
C5	C6	1.498455
C6	C10	1.514864
C6	C11	1.512971
C6	C7	1.517399
C7	C12	1.471184
C7	H27	1.084742
C8	H28	1.091694
C8	H29	1.091659
C8	H30	1.085021
C9	H33	1.091953
C9	H32	1.091261
C9	H31	1.087862
C10	H36	1.091726
C10	H35	1.088270
C10	H34	1.091157
C11	H38	1.091090
C11	H39	1.091839
C11	H37	1.083925
C13	C14	1.512287
C13	C15	1.465218
C13	H40	1.095267
C14	C16	1.387141
C14	C17	1.385626
C16	H41	1.083089
C16	C18	1.386972
C17	C19	1.385792
C17	H42	1.082117
C18	C20	1.391102
C19	C20	1.385178
C19	H43	1.081725
C20	H44	1.081909
C21	C23	1.385609
C21	C22	1.389113
C22	H45	1.082713
C22	C24	1.385706
C23	C25	1.387519
C23	H46	1.082110
C24	C26	1.388210
C24	H47	1.082015
C25	C26	1.386523
C25	H48	1.081944
C26	H49	1.081604

Total SCF energy

	Value	Units
Total Energy	-1132.67384432	Eh
Nuclear Repulsion	2241.28170685	Eh
Electronic Energy	-3373.95555118	Eh
One Electron Energy	-5991.13707935	Eh
Two Electron Energy	2617.18152818	Eh
Potential Energy	-2260.39845758	Eh
Kinetic Energy	1127.72461326	Eh
Virial Ratio	2.00438869
Dispersion correction	-0.024624164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.90939	-26.09253	0.81687
y	0.42540	-1.56098	-1.13558
z	-9.58004	8.58219	-0.99785
μ [Debye]			4.36755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67384432	Eh
Final Single Point Energy	-1132.69846849
Nuclear Repulsion	2241.28170685	Eh
Dispersion correction	-0.024624164	Eh

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