Fenpropathrin_CONF698_gas

Title:	Fenpropathrin_CONF698_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412903
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_CONF698_gas
O	0.408266	1.865380	0.544440
O	0.486415	3.449965	-1.026617
O	-2.628563	-2.347877	-0.679491
N	-1.535309	1.596971	3.204821
C	3.372965	1.414263	0.304405
C	2.947732	0.845029	-1.017559
C	2.458707	2.229067	-0.594300
C	2.912024	0.792397	1.605696
C	4.773742	1.972552	0.460781
C	3.912411	0.803870	-2.182896
C	1.982389	-0.317478	-1.077898
C	1.038979	2.585479	-0.402080
C	-0.989451	2.082631	0.696280
C	-1.775457	1.188079	-0.230140
C	-1.283507	1.805608	2.104109
C	-1.828325	-0.179479	0.016969
C	-2.394030	1.728120	-1.346376
C	-2.506075	-1.007814	-0.865265
C	-3.082350	0.890208	-2.213168
C	-3.137611	-0.471801	-1.983142
C	-1.695564	-3.010942	0.072359
C	-0.357599	-3.016252	-0.299019
C	-2.124108	-3.713924	1.186220
C	0.555265	-3.727277	0.462741
C	-1.201941	-4.431789	1.934391
C	0.138514	-4.436184	1.580903
H	2.952164	3.038319	-1.122223
H	1.980161	0.241498	1.547267
H	3.678604	0.096898	1.953284
H	2.792580	1.555058	2.376276
H	5.493576	1.168516	0.625608
H	5.112455	2.549751	-0.397338
H	4.815744	2.634069	1.327605
H	4.575952	1.664685	-2.227260
H	4.535781	-0.091317	-2.132989
H	3.364151	0.770871	-3.125734
H	1.247008	-0.337244	-0.280221
H	1.434975	-0.302710	-2.022597
H	2.537885	-1.257060	-1.034271
H	-1.238944	3.129553	0.500986
H	-1.357763	-0.591159	0.902143
H	-2.331236	2.789511	-1.544350
H	-3.572197	1.302862	-3.084771
H	-3.669388	-1.128681	-2.658862
H	-0.035218	-2.473882	-1.178816
H	-3.170984	-3.699559	1.459145
H	1.598539	-3.730893	0.175668
H	-1.535576	-4.982327	2.803810
H	0.854949	-4.991823	2.170463

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	1.422627
O1	C12	1.346195
O2	C12	1.201128
O3	C21	1.369460
O3	C18	1.358412
N4	C15	1.148260
C5	C9	1.516020
C5	C6	1.500813
C5	C7	1.519027
C5	C8	1.514114
C6	C10	1.513377
C6	C7	1.527696
C6	C11	1.512267
C7	C12	1.476349
C7	H27	1.084938
C8	H28	1.084100
C8	H29	1.091870
C8	H30	1.090739
C9	H32	1.088234
C9	H33	1.091216
C9	H31	1.091697
C10	H34	1.087776
C10	H36	1.091156
C10	H35	1.091989
C11	H39	1.092380
C11	H38	1.091942
C11	H37	1.085110
C13	H40	1.093815
C13	C15	1.464648
C13	C14	1.508735
C14	C16	1.390709
C14	C17	1.385734
C16	H41	1.083717
C16	C18	1.387019
C17	H42	1.081521
C17	C19	1.388240
C18	C20	1.391329
C19	C20	1.382402
C19	H43	1.081631
C20	H44	1.082070
C21	C22	1.388560
C21	C23	1.385106
C22	H45	1.082653
C22	C24	1.385336
C23	H46	1.081963
C23	C25	1.387617
C24	H47	1.082056
C24	C26	1.387990
C25	H48	1.081801
C25	C26	1.386287
C26	H49	1.081478

Total SCF energy

	Value	Units
Total Energy	-1132.67084857	Eh
Nuclear Repulsion	2327.44457783	Eh
Electronic Energy	-3460.11542640	Eh
One Electron Energy	-6163.17293795	Eh
Two Electron Energy	2703.05751155	Eh
Potential Energy	-2260.40081618	Eh
Kinetic Energy	1127.72996761	Eh
Virial Ratio	2.00438126
Dispersion correction	-0.027760990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.06667	-27.07902	0.98765
y	-2.14449	1.41615	-0.72834
z	-4.64935	3.73004	-0.91930
μ [Debye]			3.89737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67084857	Eh
Final Single Point Energy	-1132.69860956
Nuclear Repulsion	2327.44457783	Eh
Dispersion correction	-0.027760990	Eh

Report data

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