Fenpropathrin_CONF256_water

Title:	Fenpropathrin_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419632
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_CONF256_water
O	0.330391	2.211192	-0.629637
O	1.681391	0.445911	-0.426710
O	-2.062560	-2.766332	1.300980
N	-2.437121	2.846316	-2.300615
C	3.556558	2.374441	1.177814
C	3.943938	2.650884	-0.237946
C	2.462383	2.652223	0.147372
C	3.735125	0.999242	1.779077
C	3.731436	3.444900	2.232907
C	4.515040	4.000021	-0.615094
C	4.511947	1.560867	-1.116467
C	1.514331	1.636070	-0.314303
C	-0.704350	1.336068	-1.056606
C	-1.367717	0.627151	0.101187
C	-1.667883	2.194903	-1.746790
C	-1.405314	-0.759280	0.120388
C	-1.918592	1.368686	1.140026
C	-2.024954	-1.405310	1.183568
C	-2.516692	0.708675	2.201098
C	-2.580467	-0.676314	2.225414
C	-2.157317	-3.571193	0.192326
C	-3.004110	-3.278376	-0.869317
C	-1.414862	-4.743137	0.206724
C	-3.092251	-4.171108	-1.928123
C	-1.524878	-5.632933	-0.852347
C	-2.357250	-5.349222	-1.926133
H	2.022404	3.640818	0.214701
H	3.708852	0.179520	1.069073
H	4.701602	0.957618	2.284148
H	2.968274	0.810066	2.531638
H	4.763120	3.463215	2.589656
H	3.481268	4.444692	1.883779
H	3.091572	3.232045	3.090969
H	4.041225	4.831600	-0.097857
H	5.583842	4.034765	-0.394734
H	4.395300	4.173521	-1.685928
H	4.285960	1.765969	-2.163959
H	5.598790	1.548223	-1.015386
H	4.154774	0.559852	-0.895432
H	-0.336941	0.610341	-1.788965
H	-0.953994	-1.321753	-0.687540
H	-1.888291	2.451014	1.123301
H	-2.948830	1.275302	3.014686
H	-3.054289	-1.191534	3.050999
H	-3.594750	-2.371273	-0.876804
H	-0.763579	-4.959275	1.043721
H	-3.749570	-3.942686	-2.756565
H	-0.949944	-6.549268	-0.836650
H	-2.436210	-6.041764	-2.753265

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	1.420857
O1	C12	1.353482
O2	C12	1.207072
O3	C18	1.366595
O3	C21	1.373278
N4	C15	1.150125
C5	C7	1.528461
C5	C9	1.513171
C5	C6	1.493606
C5	C8	1.511481
C6	C7	1.530842
C6	C10	1.512802
C6	C11	1.510818
C7	H27	1.084175
C7	C12	1.464416
C8	H28	1.084777
C8	H29	1.091287
C8	H30	1.090961
C9	H32	1.088144
C9	H31	1.091777
C9	H33	1.091331
C10	H36	1.091387
C10	H35	1.091835
C10	H34	1.087915
C11	H37	1.091044
C11	H38	1.091607
C11	H39	1.085569
C13	H40	1.094540
C13	C14	1.510994
C13	C15	1.463676
C14	C16	1.387074
C14	C17	1.390152
C16	C18	1.389842
C16	H41	1.082965
C17	H42	1.082881
C17	C19	1.385356
C18	C20	1.387614
C19	C20	1.386670
C19	H43	1.081543
C20	H44	1.082381
C21	C23	1.387407
C21	C22	1.389203
C22	H45	1.082473
C22	C24	1.387735
C23	C25	1.387614
C23	H46	1.082335
C24	H47	1.081925
C24	C26	1.388590
C25	H48	1.081880
C25	C26	1.387931
C26	H49	1.081664

Solvation input


CPCM Dielectric	-0.03278517Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68449986	Eh
Nuclear Repulsion	2215.78948404	Eh
Electronic Energy	-3348.47398390	Eh
One Electron Energy	-5940.75343459	Eh
Two Electron Energy	2592.27945070	Eh
Potential Energy	-2260.34204760	Eh
Kinetic Energy	1127.65754775	Eh
Virial Ratio	2.00445787
Dispersion correction	-0.023497504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.10572	-28.72540	1.38032
y	10.81260	-10.88564	-0.07304
z	5.42843	-4.64586	0.78257
μ [Debye]			4.03742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68449986	Eh
Final Single Point Energy	-1132.70799736
CPCM Dielectric	-0.03278517	Eh
Nuclear Repulsion	2215.78948404	Eh
Dispersion correction	-0.023497504	Eh

Report data

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