Fenpyroximate_E_CONF42_water

Title:	Fenpyroximate_E_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346251
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_CONF42_water
O	1.282211	-0.977403	0.289002
O	0.608730	1.648026	-0.512890
O	-6.042674	-0.560741	1.233297
O	-4.840550	-0.642953	3.110098
N	3.329264	-1.081616	1.307697
N	4.487285	-0.421967	1.456975
N	1.635472	2.241746	-1.190434
C	3.137266	0.709287	0.042894
C	2.491960	-0.440386	0.483400
C	4.397863	0.639773	0.688784
C	5.510212	1.618167	0.575396
C	3.063479	-2.297901	2.040324
C	2.775605	1.766914	-0.873098
C	-1.738467	1.439964	-0.260860
C	0.775238	-1.187242	-0.973614
C	-0.629641	2.049998	-1.062821
C	-1.608685	1.162208	1.097199
C	-2.942069	1.149145	-0.895774
C	-3.857078	0.286492	1.154535
C	-2.656631	0.586166	1.794400
C	-3.995175	0.582724	-0.201089
C	1.529836	-1.091205	-2.132383
C	-0.565972	-1.540502	-1.020010
C	0.910311	-1.319518	-3.355173
C	-1.165677	-1.770019	-2.247338
C	-0.434502	-1.651448	-3.422541
C	-4.940263	-0.345887	1.939702
H	5.859130	1.704938	-0.454818
H	5.200503	2.613701	0.895210
H	6.354779	1.313169	1.190767
H	4.004954	-2.662975	2.437396
H	2.376642	-2.120297	2.866417
H	2.645082	-3.058050	1.385159
H	3.595952	2.275755	-1.367384
H	-0.710241	1.729027	-2.106534
H	-0.714803	3.142912	-1.048058
H	-0.690290	1.384548	1.623292
H	-3.051862	1.351682	-1.953996
H	-2.531891	0.367324	2.846327
H	-4.911324	0.362426	-0.731024
H	2.583395	-0.847229	-2.104714
H	-1.135498	-1.626433	-0.103516
H	1.495602	-1.236705	-4.261430
H	-2.214063	-2.035481	-2.281536
H	-0.907357	-1.822701	-4.380040
H	-6.719184	-0.978092	1.789097

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	1.337786
O1	C15	1.376682
O2	N7	1.365931
O2	C16	1.413354
O3	C27	1.326831
O3	H46	0.969928
O4	C27	1.211618
N5	C9	1.338551
N5	C12	1.444553
N5	N6	1.341057
N6	C10	1.313547
N7	C13	1.275175
C8	C9	1.390041
C8	C13	1.445135
C8	C10	1.418136
C10	C11	1.485743
C11	H29	1.090545
C11	H30	1.088576
C11	H28	1.091153
C12	H31	1.085044
C12	H32	1.088907
C12	H33	1.087255
C13	H34	1.084531
C14	C17	1.392234
C14	C18	1.391528
C14	C16	1.498258
C15	C22	1.386141
C15	C23	1.387728
C16	H36	1.096326
C16	H35	1.094923
C17	H37	1.081507
C17	C20	1.384234
C18	H38	1.083009
C18	C21	1.382914
C19	C27	1.479757
C19	C20	1.392948
C19	C21	1.394468
C20	H39	1.081666
C21	H40	1.081060
C22	H41	1.081793
C22	C24	1.389659
C23	H42	1.082453
C23	C25	1.385156
C24	H43	1.082001
C24	C26	1.386809
C25	H44	1.082013
C25	C26	1.389165
C26	H45	1.081538

Solvation input


CPCM Dielectric	-0.04234062Eh
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	-1238.78584653	Eh
Nuclear Repulsion	2459.65359390	Eh
Electronic Energy	-3698.43944043	Eh
One Electron Energy	-6576.19267205	Eh
Two Electron Energy	2877.75323161	Eh
Potential Energy	-2472.39428181	Eh
Kinetic Energy	1233.60843528	Eh
Virial Ratio	2.00419696
Dispersion correction	-0.026106515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.80581	-10.09306	-0.28725
y	-0.42320	-0.06511	-0.48831
z	-5.45832	3.83786	-1.62046
μ [Debye]			4.36334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78584653	Eh
Final Single Point Energy	-1238.81195305
CPCM Dielectric	-0.04234062	Eh
Nuclear Repulsion	2459.6535939	Eh
Dispersion correction	-0.026106515	Eh

Report data

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