Fenpyroximate_E_CONF109_water

Title:	Fenpyroximate_E_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346274
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_CONF109_water
O	2.546590	-2.161114	-0.164652
O	0.917153	2.194346	1.091470
O	-5.856788	0.124008	-0.355441
O	-4.769503	-0.127845	-2.286159
N	3.840770	-0.574436	-1.240138
N	4.229910	0.704686	-1.135964
N	0.993483	1.148726	1.973565
C	2.734511	0.236531	0.483599
C	2.976174	-0.896112	-0.275238
C	3.561620	1.215786	-0.121639
C	3.789811	2.626207	0.289950
C	4.416818	-1.448915	-2.233862
C	1.857824	0.273833	1.641771
C	-1.465318	2.224324	0.684376
C	1.213479	-2.413012	0.101160
C	-0.281405	2.920659	1.295492
C	-1.439663	1.860053	-0.661083
C	-2.596024	1.936945	1.437943
C	-3.664051	0.953084	-0.481503
C	-2.525855	1.232665	-1.239386
C	-3.691524	1.309402	0.863806
C	0.944249	-3.553652	0.841006
C	0.192832	-1.601348	-0.371094
C	-0.374021	-3.882982	1.119308
C	-1.119926	-1.940185	-0.073679
C	-1.410009	-3.075387	0.670097
C	-4.796716	0.263924	-1.140532
H	3.851945	2.719145	1.374019
H	4.722144	2.995800	-0.133827
H	2.990011	3.284608	-0.048298
H	3.682433	-2.177326	-2.566112
H	4.717527	-0.848676	-3.086950
H	5.287754	-1.973037	-1.842428
H	1.900966	-0.558702	2.336191
H	-0.119612	3.883215	0.806910
H	-0.444789	3.108852	2.359499
H	-0.567306	2.074258	-1.266296
H	-2.625002	2.203873	2.487027
H	-2.486750	0.960459	-2.285582
H	-4.554134	1.097105	1.479919
H	1.757047	-4.173653	1.197094
H	0.404504	-0.716546	-0.958815
H	-0.587285	-4.772496	1.697128
H	-1.920705	-1.308069	-0.433397
H	-2.436930	-3.330191	0.894270
H	-6.567284	-0.332146	-0.832450

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	1.340523
O1	C15	1.382495
O2	N7	1.370124
O2	C16	1.416226
O3	C27	1.326536
O3	H46	0.969752
O4	C27	1.211068
N5	C12	1.443618
N5	C9	1.334928
N5	N6	1.341058
N6	C10	1.317835
N7	C13	1.273817
C8	C13	1.453043
C8	C10	1.417520
C8	C9	1.384599
C10	C11	1.486864
C11	H29	1.088775
C11	H30	1.089763
C11	H28	1.089818
C12	H32	1.085574
C12	H33	1.089245
C12	H31	1.086413
C13	H34	1.084986
C14	C17	1.394135
C14	C18	1.388865
C14	C16	1.503328
C15	C23	1.386918
C15	C22	1.385971
C16	H36	1.092805
C16	H35	1.091514
C17	H37	1.083131
C17	C20	1.381254
C18	C21	1.386926
C18	H38	1.082898
C19	C27	1.480605
C19	C21	1.391968
C19	C20	1.395723
C20	H39	1.081735
C21	H40	1.081093
C22	H41	1.082516
C22	C24	1.386992
C23	H42	1.083095
C23	C25	1.388020
C24	H43	1.081939
C24	C26	1.388262
C25	C26	1.387816
C25	H44	1.081765
C26	H45	1.081548

Solvation input


CPCM Dielectric	-0.04338075Eh
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	-1238.78488931	Eh
Nuclear Repulsion	2440.63666315	Eh
Electronic Energy	-3679.42155246	Eh
One Electron Energy	-6538.27061372	Eh
Two Electron Energy	2858.84906126	Eh
Potential Energy	-2472.38477575	Eh
Kinetic Energy	1233.59988643	Eh
Virial Ratio	2.00420315
Dispersion correction	-0.025335086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.55056	-7.06370	-0.51314
y	2.04023	-2.64876	-0.60852
z	0.97407	-0.23239	0.74168
μ [Debye]			2.76542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78488931	Eh
Final Single Point Energy	-1238.8102244
CPCM Dielectric	-0.04338075	Eh
Nuclear Repulsion	2440.63666315	Eh
Dispersion correction	-0.025335086	Eh

Report data

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