Fenpropathrin_CONF12_gas

Title:	Fenpropathrin_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413040
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_CONF12_gas
O	-0.018200	1.893193	0.317506
O	1.124493	1.822633	-1.611528
O	-2.639689	-2.353518	0.582835
N	-1.964914	4.588187	0.574547
C	3.127928	0.064920	0.073819
C	3.654332	1.456640	0.226905
C	2.172188	1.192722	0.464236
C	3.041412	-0.579670	-1.291319
C	3.378904	-0.976006	1.144404
C	4.450283	1.834541	1.458267
C	4.120693	2.241202	-0.978538
C	1.097516	1.663108	-0.422784
C	-1.203619	2.264282	-0.350908
C	-2.282383	1.211210	-0.172115
C	-1.624626	3.563390	0.183706
C	-1.928923	-0.091790	0.145564
C	-3.614447	1.541539	-0.385222
C	-2.915641	-1.066152	0.239699
C	-4.588389	0.561877	-0.274192
C	-4.249154	-0.744318	0.032553
C	-1.417795	-2.889087	0.285265
C	-0.921819	-2.881183	-1.012747
C	-0.704831	-3.491702	1.310093
C	0.298267	-3.482273	-1.276802
C	0.511894	-4.097545	1.030958
C	1.020121	-4.091425	-0.259077
H	1.876496	1.189124	1.507563
H	2.834273	0.107940	-2.104105
H	3.984467	-1.083679	-1.512077
H	2.256376	-1.338082	-1.295510
H	3.357567	-0.575654	2.155943
H	2.618238	-1.757038	1.088558
H	4.351418	-1.450030	0.996788
H	4.411349	2.913817	1.613043
H	4.088946	1.366544	2.371707
H	5.499007	1.556752	1.336504
H	3.562064	2.046944	-1.887403
H	4.050187	3.311707	-0.779324
H	5.170682	2.014591	-1.173630
H	-1.005961	2.397071	-1.420944
H	-0.897499	-0.354433	0.335100
H	-3.900509	2.558084	-0.623131
H	-5.627097	0.820056	-0.430302
H	-5.006030	-1.512305	0.120344
H	-1.486078	-2.414842	-1.810280
H	-1.108140	-3.490373	2.314110
H	0.682176	-3.480485	-2.288468
H	1.064710	-4.574227	1.829783
H	1.969346	-4.563533	-0.473420

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	1.410568
O1	C12	1.358599
O2	C12	1.199703
O3	C18	1.360589
O3	C21	1.366897
N4	C15	1.148373
C5	C7	1.528987
C5	C8	1.512145
C5	C9	1.514156
C5	C6	1.495801
C6	C7	1.524050
C6	C10	1.514133
C6	C11	1.511993
C7	C12	1.470710
C7	H27	1.084425
C8	H29	1.091839
C8	H30	1.091553
C8	H28	1.084590
C9	H33	1.091912
C9	H32	1.091670
C9	H31	1.088094
C10	H34	1.091012
C10	H36	1.091703
C10	H35	1.088098
C11	H38	1.091164
C11	H39	1.091737
C11	H37	1.084361
C13	H40	1.096211
C13	C15	1.466540
C13	C14	1.518110
C14	C16	1.386962
C14	C17	1.388858
C16	H41	1.081083
C16	C18	1.389912
C17	C19	1.385867
C17	H42	1.082495
C18	C20	1.387351
C19	H43	1.081638
C19	C20	1.383950
C20	H44	1.081838
C21	C23	1.386267
C21	C22	1.389565
C22	C24	1.385512
C22	H45	1.082553
C23	H46	1.081994
C23	C25	1.387581
C24	C26	1.388490
C24	H47	1.082062
C25	C26	1.386551
C25	H48	1.082106
C26	H49	1.081599

Total SCF energy

	Value	Units
Total Energy	-1132.67485302	Eh
Nuclear Repulsion	2306.70026172	Eh
Electronic Energy	-3439.37511474	Eh
One Electron Energy	-6121.61346732	Eh
Two Electron Energy	2682.23835258	Eh
Potential Energy	-2260.38421039	Eh
Kinetic Energy	1127.70935738	Eh
Virial Ratio	2.00440317
Dispersion correction	-0.026510936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.80988	-29.86410	0.94577
y	-5.75734	4.12609	-1.63125
z	-0.04201	-0.02410	-0.06611
μ [Debye]			4.79574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67485302	Eh
Final Single Point Energy	-1132.70136395
Nuclear Repulsion	2306.70026172	Eh
Dispersion correction	-0.026510936	Eh

Report data

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