Fenpropathrin_CONF112_gas

Title:	Fenpropathrin_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413045
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_CONF112_gas
O	0.898350	1.241328	0.468104
O	0.805753	3.011445	-0.896030
O	-2.369447	-2.938041	-0.628270
N	-0.825914	0.765593	3.266448
C	3.626167	2.113283	-1.884641
C	3.946005	2.893940	-0.648481
C	2.869204	1.811522	-0.596806
C	2.940326	2.775684	-3.058193
C	4.569619	1.027214	-2.358429
C	5.211359	2.601373	0.128701
C	3.572486	4.355163	-0.542178
C	1.443766	2.120874	-0.400733
C	-0.486432	1.396420	0.753112
C	-1.334008	0.543294	-0.158817
C	-0.660521	1.030869	2.161043
C	-1.449725	-0.821965	0.070139
C	-1.962826	1.129881	-1.248602
C	-2.225380	-1.595607	-0.782243
C	-2.719238	0.342707	-2.103717
C	-2.860934	-1.014208	-1.872497
C	-2.431035	-3.487566	0.622803
C	-1.771238	-4.691065	0.819660
C	-3.164489	-2.907623	1.650324
C	-1.847411	-5.317145	2.054407
C	-3.220549	-3.538010	2.883229
C	-2.563524	-4.741485	3.092825
H	3.173118	0.900308	-0.093651
H	2.387857	2.034638	-3.638209
H	2.240680	3.558698	-2.789304
H	3.694302	3.210016	-3.717647
H	4.042933	0.335074	-3.017269
H	5.395238	1.458567	-2.927898
H	4.997574	0.437280	-1.550518
H	5.109920	2.948525	1.158084
H	5.462495	1.543684	0.169660
H	6.060823	3.126358	-0.312730
H	3.463487	4.639856	0.505849
H	4.373093	4.966487	-0.963039
H	2.650298	4.622847	-1.046635
H	-0.781525	2.444429	0.646999
H	-0.953426	-1.277840	0.918815
H	-1.855949	2.190516	-1.431295
H	-3.214591	0.793242	-2.953152
H	-3.462308	-1.630634	-2.527605
H	-1.209185	-5.131270	0.006622
H	-3.687625	-1.972825	1.495686
H	-1.334039	-6.257480	2.205289
H	-3.785579	-3.081097	3.684560
H	-2.611237	-5.227376	4.057713

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	1.351280
O1	C13	1.422288
O2	C12	1.202288
O3	C21	1.367828
O3	C18	1.358894
N4	C15	1.148759
C5	C7	1.523999
C5	C9	1.514636
C5	C8	1.512077
C5	C6	1.496601
C6	C10	1.513515
C6	C11	1.511949
C6	C7	1.527678
C7	C12	1.471739
C7	H27	1.084361
C8	H30	1.091789
C8	H29	1.083936
C8	H28	1.091233
C9	H32	1.091791
C9	H33	1.088066
C9	H31	1.091112
C10	H36	1.091815
C10	H34	1.091070
C10	H35	1.087866
C11	H37	1.091463
C11	H38	1.091702
C11	H39	1.084695
C13	C15	1.464993
C13	H40	1.093921
C13	C14	1.509246
C14	C16	1.389152
C14	C17	1.388210
C16	C18	1.388063
C16	H41	1.083691
C17	C19	1.386731
C17	H42	1.081548
C18	C20	1.389463
C19	H43	1.081617
C19	C20	1.383748
C20	H44	1.082034
C21	C23	1.389276
C21	C22	1.386541
C22	C24	1.386499
C22	H45	1.081996
C23	H46	1.082327
C23	C25	1.385852
C24	C26	1.386548
C24	H47	1.081918
C25	H48	1.081739
C25	C26	1.387070
C26	H49	1.081377

Total SCF energy

	Value	Units
Total Energy	-1132.67606238	Eh
Nuclear Repulsion	2210.37843907	Eh
Electronic Energy	-3343.05450145	Eh
One Electron Energy	-5929.49481128	Eh
Two Electron Energy	2586.44030984	Eh
Potential Energy	-2260.39931921	Eh
Kinetic Energy	1127.72325684	Eh
Virial Ratio	2.00439186
Dispersion correction	-0.023534119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.15640	-27.47128	0.68512
y	13.82570	-13.84830	-0.02260
z	-11.34288	10.29541	-1.04747
μ [Debye]			3.18191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67606238	Eh
Final Single Point Energy	-1132.6995965
Nuclear Repulsion	2210.37843907	Eh
Dispersion correction	-0.023534119	Eh

Report data

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