Fenpropathrin_CONF514_water

Title:	Fenpropathrin_CONF514_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412768
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_CONF514_water
O	0.610570	1.537917	0.035939
O	1.888987	1.517883	-1.789860
O	-3.482746	-2.547985	1.101316
N	-1.475161	2.327164	-2.529800
C	4.118726	2.028720	0.481217
C	3.887423	3.330503	-0.216952
C	2.685638	2.524302	0.255138
C	4.631887	0.827869	-0.277818
C	4.582706	2.002480	1.919896
C	4.112481	4.631031	0.524478
C	4.218005	3.486421	-1.683843
C	1.749489	1.828772	-0.631357
C	-0.393226	0.832377	-0.671369
C	-1.459242	0.409044	0.308962
C	-0.978207	1.687419	-1.712574
C	-1.944262	-0.889735	0.233275
C	-1.955458	1.303187	1.248311
C	-2.932545	-1.299929	1.119783
C	-2.939084	0.875528	2.127740
C	-3.428817	-0.419116	2.072985
C	-2.859650	-3.549795	0.386963
C	-1.641985	-4.060282	0.814263
C	-3.498976	-4.058165	-0.731373
C	-1.058884	-5.097816	0.101965
C	-2.909216	-5.103536	-1.430585
C	-1.688827	-5.621415	-1.020343
H	2.208408	2.901603	1.152827
H	4.291440	0.758343	-1.306727
H	5.723338	0.847201	-0.296984
H	4.332109	-0.091559	0.228006
H	4.285882	1.065742	2.394724
H	5.671860	2.064398	1.968812
H	4.176382	2.813230	2.520743
H	5.175601	4.878230	0.552948
H	3.599629	5.446204	0.010974
H	3.745393	4.615049	1.548626
H	5.245139	3.844407	-1.778183
H	4.138324	2.578130	-2.271173
H	3.572168	4.235892	-2.143675
H	0.019793	-0.048548	-1.171708
H	-1.546119	-1.563909	-0.514628
H	-1.586015	2.318736	1.302062
H	-3.329280	1.558244	2.870493
H	-4.194343	-0.747338	2.764302
H	-1.155801	-3.654681	1.692772
H	-4.448288	-3.645772	-1.048549
H	-0.109375	-5.500434	0.429071
H	-3.405868	-5.507342	-2.302875
H	-1.230621	-6.432070	-1.570900

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	1.351672
O1	C13	1.416220
O2	C12	1.207576
O3	C18	1.364077
O3	C21	1.379193
N4	C15	1.150693
C5	C7	1.533119
C5	C9	1.511874
C5	C8	1.510467
C5	C6	1.495186
C6	C7	1.522208
C6	C11	1.511742
C6	C10	1.513850
C7	H27	1.084412
C7	C12	1.464927
C8	H28	1.085998
C8	H29	1.091790
C8	H30	1.091363
C9	H32	1.092009
C9	H31	1.091350
C9	H33	1.087857
C10	H35	1.091426
C10	H34	1.091853
C10	H36	1.088066
C11	H38	1.084573
C11	H37	1.091814
C11	H39	1.090989
C13	C14	1.508857
C13	C15	1.468812
C13	H40	1.094053
C14	C17	1.388560
C14	C16	1.388452
C16	C18	1.389553
C16	H41	1.082768
C17	H42	1.081997
C17	C19	1.387014
C18	C20	1.389500
C19	H43	1.081682
C19	C20	1.385258
C20	H44	1.082441
C21	C22	1.387765
C21	C23	1.384866
C22	H45	1.082897
C22	C24	1.387030
C23	C25	1.389070
C23	H46	1.082526
C24	H47	1.081974
C24	C26	1.389446
C25	C26	1.387749
C25	H48	1.081948
C26	H49	1.081770

Solvation input


CPCM Dielectric	-0.03580530Eh
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	-1132.68478968	Eh
Nuclear Repulsion	2186.07201108	Eh
Electronic Energy	-3318.75680076	Eh
One Electron Energy	-5881.01408954	Eh
Two Electron Energy	2562.25728878	Eh
Potential Energy	-2260.34427802	Eh
Kinetic Energy	1127.65948833	Eh
Virial Ratio	2.00445640
Dispersion correction	-0.022914365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.81829	-31.37519	1.44310
y	11.87254	-12.90523	-1.03269
z	4.82906	-2.67799	2.15107
μ [Debye]			7.08797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68478968	Eh
Final Single Point Energy	-1132.70770405
CPCM Dielectric	-0.0358053	Eh
Nuclear Repulsion	2186.07201108	Eh
Dispersion correction	-0.022914365	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License