Fenpropathrin_CONF36_water

Title:	Fenpropathrin_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459575
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF36_water
O	0.123695	2.404887	-0.423807
O	1.004692	0.409116	-0.905888
O	-2.787094	-2.444006	0.555427
N	-2.547692	4.091136	-1.369971
C	3.215658	1.323298	1.161011
C	3.761966	1.705891	-0.176046
C	2.331886	2.101754	0.179869
C	2.910760	-0.119463	1.491401
C	3.633013	2.084410	2.400224
C	4.736151	2.858376	-0.291017
C	4.049575	0.659039	-1.228014
C	1.141428	1.513647	-0.438604
C	-1.136661	1.943164	-0.900482
C	-1.819850	1.061228	0.117300
C	-1.915563	3.154171	-1.157066
C	-2.024229	-0.277138	-0.180973
C	-2.179641	1.573495	1.359202
C	-2.559344	-1.115434	0.788139
C	-2.743493	0.730756	2.303507
C	-2.924448	-0.617049	2.029711
C	-1.893907	-3.177029	-0.188015
C	-0.518589	-2.998879	-0.089825
C	-2.425764	-4.158701	-1.012205
C	0.321104	-3.809783	-0.840198
C	-1.572203	-4.970322	-1.745720
C	-0.197015	-4.796117	-1.669446
H	2.203587	3.147694	0.434846
H	3.796848	-0.583988	1.928424
H	2.114957	-0.175239	2.236598
H	2.609466	-0.730481	0.646351
H	3.753372	3.152751	2.234258
H	2.885606	1.961361	3.186085
H	4.578787	1.696606	2.784115
H	4.495515	3.699038	0.356387
H	5.747826	2.527384	-0.047871
H	4.751314	3.234076	-1.315603
H	3.429439	-0.229646	-1.173957
H	3.933417	1.083143	-2.227008
H	5.088339	0.336166	-1.133013
H	-1.032362	1.416791	-1.854205
H	-1.753067	-0.659216	-1.157168
H	-2.024187	2.619472	1.593386
H	-3.032125	1.120179	3.270358
H	-3.346846	-1.279259	2.774515
H	-0.097499	-2.241739	0.559975
H	-3.499019	-4.288122	-1.074439
H	1.391678	-3.668687	-0.767825
H	-1.989849	-5.737089	-2.385126
H	0.465723	-5.425021	-2.248632

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	1.424396
O1	C12	1.352889
O2	C12	1.207079
O3	C21	1.373977
O3	C18	1.367892
N4	C15	1.150139
C5	C8	1.511185
C5	C9	1.512986
C5	C7	1.532869
C5	C6	1.494172
C6	C10	1.513432
C6	C7	1.525946
C6	C11	1.511706
C7	C12	1.464776
C7	H27	1.084188
C8	H28	1.091753
C8	H29	1.091665
C8	H30	1.085463
C9	H31	1.087834
C9	H33	1.091903
C9	H32	1.091483
C10	H34	1.088003
C10	H36	1.091401
C10	H35	1.091862
C11	H38	1.091488
C11	H39	1.091926
C11	H37	1.085012
C13	H40	1.094319
C13	C15	1.462553
C13	C14	1.510112
C14	C16	1.386348
C14	C17	1.390751
C16	C18	1.388620
C16	H41	1.082806
C17	H42	1.083086
C17	C19	1.385587
C18	C20	1.386791
C19	C20	1.387187
C19	H43	1.081554
C20	H44	1.082439
C21	C22	1.390280
C21	C23	1.387747
C22	C24	1.387699
C22	H45	1.082967
C23	H46	1.082820
C23	C25	1.387566
C24	H47	1.082254
C24	C26	1.388868
C25	C26	1.388275
C25	H48	1.082220
C26	H49	1.081757

Solvation input


CPCM Dielectric	-0.03207737Eh
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	-1132.68412308	Eh
Nuclear Repulsion	2278.41139364	Eh
Electronic Energy	-3411.09551671	Eh
One Electron Energy	-6065.86492587	Eh
Two Electron Energy	2654.76940916	Eh
Potential Energy	-2260.33330461	Eh
Kinetic Energy	1127.64918153	Eh
Virial Ratio	2.00446499
Dispersion correction	-0.025258129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.37319	-30.45071	1.92248
y	0.93261	-1.69394	-0.76134
z	6.31156	-5.42928	0.88228
μ [Debye]			5.71424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68412308	Eh
Final Single Point Energy	-1132.70938121
CPCM Dielectric	-0.03207737	Eh
Nuclear Repulsion	2278.41139364	Eh
Dispersion correction	-0.025258129	Eh

Report data

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