Fenpropathrin_CONF576_water

Title:	Fenpropathrin_CONF576_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459608
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_CONF576_water
O	0.764269	1.508429	-0.419353
O	1.129888	3.707248	-0.333914
O	-1.270729	-2.967500	0.715918
N	-1.131536	2.643847	2.145689
C	3.874049	2.795643	-1.708874
C	4.183394	3.006431	-0.262079
C	2.966065	2.171807	-0.642721
C	3.374725	3.938111	-2.562702
C	4.681352	1.813553	-2.527119
C	5.311178	2.231682	0.386150
C	4.047744	4.375037	0.366533
C	1.576312	2.591591	-0.451516
C	-0.625135	1.746300	-0.261947
C	-1.360326	0.448435	-0.483727
C	-0.891243	2.258009	1.088686
C	-1.014489	-0.685016	0.243338
C	-2.392620	0.402721	-1.408947
C	-1.699983	-1.869143	0.023130
C	-3.076688	-0.788283	-1.610465
C	-2.735002	-1.929835	-0.904781
C	-2.180471	-3.921050	1.110449
C	-1.865142	-5.248904	0.866851
C	-3.344940	-3.575504	1.784213
C	-2.725620	-6.244059	1.310710
C	-4.199556	-4.579884	2.214330
C	-3.895511	-5.915223	1.980950
H	3.098611	1.101841	-0.527185
H	4.227263	4.477641	-2.980062
H	2.790709	3.554737	-3.401171
H	2.757580	4.662380	-2.039872
H	4.970373	0.923637	-1.971771
H	4.105058	1.483099	-3.393174
H	5.592677	2.285943	-2.899472
H	6.273483	2.695041	0.159580
H	5.191999	2.236916	1.471246
H	5.359781	1.190679	0.073008
H	3.315656	5.025665	-0.100266
H	3.787173	4.287085	1.422616
H	5.012543	4.883465	0.312701
H	-0.983098	2.495473	-0.974487
H	-0.217808	-0.657198	0.977799
H	-2.660750	1.287814	-1.971098
H	-3.878527	-0.832130	-2.335050
H	-3.265602	-2.855903	-1.085098
H	-0.953683	-5.501342	0.340078
H	-3.582929	-2.537044	1.978329
H	-2.479397	-7.280995	1.123563
H	-5.106102	-4.313870	2.741844
H	-4.564687	-6.693340	2.322722

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	1.418380
O1	C12	1.354137
O2	C12	1.207400
O3	C21	1.375697
O3	C18	1.367700
N4	C15	1.150594
C5	C8	1.511152
C5	C6	1.494437
C5	C9	1.511874
C5	C7	1.533065
C6	C11	1.512163
C6	C10	1.514045
C6	C7	1.524262
C7	C12	1.464306
C7	H27	1.084317
C8	H28	1.091835
C8	H30	1.085719
C8	H29	1.091366
C9	H33	1.091931
C9	H31	1.088069
C9	H32	1.091497
C10	H34	1.091818
C10	H35	1.091634
C10	H36	1.088167
C11	H39	1.091895
C11	H37	1.084975
C11	H38	1.091304
C13	C15	1.468628
C13	C14	1.508027
C13	H40	1.094126
C14	C16	1.390301
C14	C17	1.386994
C16	C18	1.385839
C16	H41	1.083931
C17	H42	1.082265
C17	C19	1.388182
C18	C20	1.391390
C19	C20	1.384876
C19	H43	1.081615
C20	H44	1.082429
C21	C22	1.386351
C21	C23	1.389010
C22	C24	1.388440
C22	H45	1.082577
C23	H46	1.082921
C23	C25	1.387137
C24	C26	1.387804
C24	H47	1.082075
C25	C26	1.389259
C25	H48	1.082063
C26	H49	1.081698

Solvation input


CPCM Dielectric	-0.03566510Eh
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	-1132.68538496	Eh
Nuclear Repulsion	2158.07019304	Eh
Electronic Energy	-3290.75557800	Eh
One Electron Energy	-5825.32904488	Eh
Two Electron Energy	2534.57346688	Eh
Potential Energy	-2260.32688796	Eh
Kinetic Energy	1127.64150300	Eh
Virial Ratio	2.00447295
Dispersion correction	-0.022664847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.06163	-26.69421	0.36742
y	11.15571	-12.85487	-1.69916
z	-10.15364	8.02399	-2.12966
μ [Debye]			6.98766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68538496	Eh
Final Single Point Energy	-1132.7080498
CPCM Dielectric	-0.0356651	Eh
Nuclear Repulsion	2158.07019304	Eh
Dispersion correction	-0.022664847	Eh

Report data

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