Fenpyroximate_E_CONF116_water

Title:	Fenpyroximate_E_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346270
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Fenpyroximate_E_CONF116_water
O	2.439077	-2.140940	-0.227227
O	0.957935	2.223732	1.285564
O	-5.665733	0.006678	-0.601263
O	-4.510559	0.000517	-2.508922
N	3.613330	-0.533241	-1.401711
N	4.004321	0.747303	-1.319038
N	1.082490	1.129877	2.104491
C	2.669437	0.252179	0.428059
C	2.846462	-0.871457	-0.363462
C	3.433071	1.242949	-0.240106
C	3.700913	2.648391	0.164409
C	4.096891	-1.391537	-2.456947
C	1.900919	0.260049	1.660425
C	-1.407716	2.175349	0.796536
C	1.142822	-2.403530	0.176981
C	-0.280951	2.868482	1.512133
C	-1.290974	1.873284	-0.559570
C	-2.579987	1.839562	1.461400
C	-3.509910	0.934407	-0.565912
C	-2.329583	1.261446	-1.234273
C	-3.626957	1.225001	0.790712
C	0.963612	-3.522547	0.973638
C	0.070513	-1.618312	-0.218946
C	-0.317411	-3.858031	1.386974
C	-1.202781	-1.961684	0.213198
C	-1.403341	-3.077232	1.014601
C	-4.591097	0.272882	-1.331318
H	3.881823	2.725231	1.236583
H	4.581654	3.024842	-0.354113
H	2.868356	3.309869	-0.074508
H	4.304633	-0.779788	-3.329323
H	5.007592	-1.909410	-2.159206
H	3.340073	-2.124889	-2.720951
H	1.992621	-0.599718	2.315888
H	-0.156773	3.879724	1.119772
H	-0.487805	2.948335	2.582592
H	-0.385311	2.123502	-1.098159
H	-2.680463	2.058581	2.517229
H	-2.219249	1.039323	-2.287104
H	-4.523897	0.975825	1.340471
H	1.815725	-4.121332	1.268844
H	0.213452	-0.751991	-0.852953
H	-0.461568	-4.730247	2.010682
H	-2.043314	-1.349909	-0.086693
H	-2.399853	-3.336507	1.345673
H	-6.342848	-0.421543	-1.147926

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	C9	1.340190
O1	C15	1.382973
O2	N7	1.372106
O2	C16	1.414876
O3	C27	1.326155
O3	H46	0.969896
O4	C27	1.211371
N5	N6	1.341455
N5	C9	1.334330
N5	C12	1.443616
N6	C10	1.317606
N7	C13	1.274214
C8	C13	1.452380
C8	C10	1.418170
C8	C9	1.385785
C10	C11	1.486822
C11	H29	1.089167
C11	H30	1.089856
C11	H28	1.090041
C12	H31	1.085557
C12	H32	1.089137
C12	H33	1.086405
C13	H34	1.085007
C14	C18	1.388890
C14	C16	1.504032
C14	C17	1.394237
C15	C23	1.386785
C15	C22	1.385272
C16	H36	1.093182
C16	H35	1.091777
C17	H37	1.083011
C17	C20	1.381405
C18	H38	1.082977
C18	C21	1.386958
C19	C27	1.480685
C19	C20	1.395289
C19	C21	1.392327
C20	H39	1.081649
C21	H40	1.081122
C22	H41	1.082491
C22	C24	1.387233
C23	H42	1.083009
C23	C25	1.387779
C24	H43	1.081921
C24	C26	1.388363
C25	H44	1.081988
C25	C26	1.388135
C26	H45	1.081605

Solvation input


CPCM Dielectric	-0.04341536Eh
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	-1238.78448645	Eh
Nuclear Repulsion	2454.97925495	Eh
Electronic Energy	-3693.76374140	Eh
One Electron Energy	-6566.85440296	Eh
Two Electron Energy	2873.09066156	Eh
Potential Energy	-2472.38092100	Eh
Kinetic Energy	1233.59643455	Eh
Virial Ratio	2.00420563
Dispersion correction	-0.025844353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.90461	-6.52486	-0.62026
y	1.84671	-2.62585	-0.77914
z	1.31992	-0.55768	0.76223
μ [Debye]			3.18768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78448645	Eh
Final Single Point Energy	-1238.81033081
CPCM Dielectric	-0.04341536	Eh
Nuclear Repulsion	2454.97925495	Eh
Dispersion correction	-0.025844353	Eh

Report data

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