Fenpropathrin_CONF96_gas

Title:	Fenpropathrin_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419706
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_CONF96_gas
O	0.127491	2.450529	0.587927
O	0.647906	2.044044	-1.543418
O	-2.318952	-1.957367	1.246546
N	-2.404309	3.866564	2.175133
C	3.048213	0.474628	-0.162479
C	3.606265	1.798225	-0.584249
C	2.298467	1.761491	0.190246
C	2.478908	-0.482882	-1.184941
C	3.659207	-0.278435	0.999560
C	4.784130	2.392510	0.160547
C	3.645820	2.189393	-2.045073
C	0.986662	2.085129	-0.392426
C	-1.213665	2.664734	0.183507
C	-1.920785	1.371729	-0.151430
C	-1.865315	3.334285	1.311909
C	-1.800491	0.283265	0.703936
C	-2.667390	1.265847	-1.312769
C	-2.430421	-0.905680	0.383573
C	-3.308908	0.073252	-1.614839
C	-3.190650	-1.019098	-0.773786
C	-1.618065	-3.061037	0.859584
C	-0.703988	-3.057560	-0.187107
C	-1.836527	-4.218665	1.596896
C	-0.013049	-4.223511	-0.488545
C	-1.137044	-5.371349	1.284351
C	-0.222873	-5.383119	0.239505
H	2.375003	2.048503	1.233453
H	1.788925	-1.175696	-0.698983
H	1.942078	-0.006880	-1.999202
H	3.284891	-1.078616	-1.617653
H	3.999870	0.365811	1.807276
H	2.931220	-0.971212	1.424476
H	4.515022	-0.867389	0.663632
H	4.745125	2.234836	1.236432
H	5.722246	1.969085	-0.202976
H	4.824392	3.470361	-0.003920
H	3.603596	3.274905	-2.146666
H	4.591869	1.858381	-2.477967
H	2.842197	1.779207	-2.645833
H	-1.258313	3.338578	-0.679031
H	-1.220919	0.348099	1.616608
H	-2.742505	2.107804	-1.988554
H	-3.896320	-0.008439	-2.519252
H	-3.682246	-1.954359	-1.008327
H	-0.525754	-2.162014	-0.767869
H	-2.550456	-4.204620	2.409888
H	0.697987	-4.216351	-1.304471
H	-1.312485	-6.269730	1.861299
H	0.318237	-6.287241	-0.003453

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	1.353804
O1	C13	1.417088
O2	C12	1.200511
O3	C18	1.364988
O3	C21	1.363477
N4	C15	1.148473
C5	C8	1.512072
C5	C9	1.513523
C5	C7	1.530539
C5	C6	1.497071
C6	C11	1.512807
C6	C10	1.515012
C6	C7	1.520371
C7	C12	1.471421
C7	H27	1.084673
C8	H30	1.091672
C8	H28	1.091890
C8	H29	1.085258
C9	H31	1.087892
C9	H33	1.091849
C9	H32	1.091081
C10	H36	1.091070
C10	H35	1.091558
C10	H34	1.088077
C11	H39	1.083963
C11	H38	1.091776
C11	H37	1.091073
C13	C14	1.511312
C13	C15	1.465004
C13	H40	1.095459
C14	C16	1.389559
C14	C17	1.384680
C16	C18	1.383125
C16	H41	1.083087
C17	H42	1.082229
C17	C19	1.387471
C18	C20	1.389349
C19	H43	1.081522
C19	C20	1.383685
C20	H44	1.082307
C21	C23	1.389769
C21	C22	1.389644
C22	H45	1.082153
C22	C24	1.388418
C23	C25	1.384067
C23	H46	1.082057
C24	C26	1.385198
C24	H47	1.082293
C25	H48	1.082006
C25	C26	1.388362
C26	H49	1.081326

Total SCF energy

	Value	Units
Total Energy	-1132.67364431	Eh
Nuclear Repulsion	2281.80509425	Eh
Electronic Energy	-3414.47873856	Eh
One Electron Energy	-6071.94720963	Eh
Two Electron Energy	2657.46847107	Eh
Potential Energy	-2260.40150044	Eh
Kinetic Energy	1127.72785613	Eh
Virial Ratio	2.00438562
Dispersion correction	-0.025484435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.29065	-29.13872	1.15193
y	-5.24150	4.19879	-1.04271
z	-8.26700	7.24567	-1.02133
μ [Debye]			4.72617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67364431	Eh
Final Single Point Energy	-1132.69912875
Nuclear Repulsion	2281.80509425	Eh
Dispersion correction	-0.025484435	Eh

Report data

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