Fenpyroximate_E_CONF2_water

Title:	Fenpyroximate_E_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346262
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_CONF2_water
O	1.984249	-1.166608	0.724295
O	0.862969	1.360681	1.225347
O	-6.054000	-0.668831	0.234751
O	-5.442188	0.125479	-1.757062
N	4.201543	-1.063299	0.124219
N	5.136368	-0.231483	-0.357566
N	1.164341	2.238471	0.222618
C	3.147501	0.832403	-0.247794
C	3.006768	-0.467466	0.218145
C	4.516921	0.900104	-0.608408
C	5.231745	2.072017	-1.177162
C	4.542035	-2.402092	0.546946
C	2.226676	1.934383	-0.413191
C	-1.584786	1.287884	1.256973
C	0.837636	-1.379531	-0.009763
C	-0.312457	1.753018	1.914360
C	-1.878424	1.590388	-0.072295
C	-2.510356	0.554114	1.992339
C	-3.982110	0.423310	0.094078
C	-3.058590	1.157321	-0.647509
C	-3.701544	0.129277	1.425621
C	0.710779	-1.050759	-1.350377
C	-0.201607	-1.986772	0.680311
C	-0.488073	-1.327982	-1.996750
C	-1.387127	-2.260687	0.017713
C	-1.539557	-1.929728	-1.322549
C	-5.216071	-0.040910	-0.578388
H	5.178499	2.933305	-0.510549
H	6.281577	1.838604	-1.345146
H	4.798486	2.375473	-2.131561
H	5.481737	-2.675416	0.078036
H	4.654920	-2.457739	1.628665
H	3.778755	-3.108603	0.230998
H	2.479752	2.662008	-1.176513
H	-0.325025	2.839299	2.040538
H	-0.227750	1.308975	2.906624
H	-1.190261	2.172979	-0.668859
H	-2.297896	0.301560	3.023830
H	-3.257859	1.400395	-1.682396
H	-4.390373	-0.443799	2.030536
H	1.520043	-0.591600	-1.902424
H	-0.084219	-2.236674	1.726956
H	-0.591991	-1.064607	-3.041024
H	-2.198596	-2.728689	0.558874
H	-2.472117	-2.132611	-1.831623
H	-6.837657	-0.961859	-0.256156

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	1.338108
O1	C15	1.378005
O2	N7	1.366311
O2	C16	1.417848
O3	C27	1.325747
O3	H46	0.970038
O4	C27	1.211646
N5	N6	1.340870
N5	C9	1.338404
N5	C12	1.444645
N6	C10	1.314201
N7	C13	1.274864
C8	C13	1.445557
C8	C10	1.417722
C8	C9	1.388007
C10	C11	1.485878
C11	H28	1.090424
C11	H30	1.091181
C11	H29	1.088507
C12	H33	1.087004
C12	H32	1.089016
C12	H31	1.085183
C13	H34	1.084503
C14	C18	1.391352
C14	C16	1.505765
C14	C17	1.394520
C15	C23	1.387433
C15	C22	1.386156
C16	H35	1.093657
C16	H36	1.090384
C17	C20	1.382465
C17	H37	1.081143
C18	C21	1.385852
C18	H38	1.083003
C19	C21	1.392185
C19	C20	1.393418
C19	C27	1.479990
C20	H39	1.081566
C21	H40	1.081121
C22	H41	1.081892
C22	C24	1.389927
C23	H42	1.082449
C23	C25	1.385469
C24	C26	1.386457
C24	H43	1.081977
C25	H44	1.081833
C25	C26	1.388910
C26	H45	1.081659

Solvation input


CPCM Dielectric	-0.04372230Eh
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	-1238.78516856	Eh
Nuclear Repulsion	2480.51628923	Eh
Electronic Energy	-3719.30145779	Eh
One Electron Energy	-6618.62295612	Eh
Two Electron Energy	2899.32149833	Eh
Potential Energy	-2472.40059775	Eh
Kinetic Energy	1233.61542919	Eh
Virial Ratio	2.00419072
Dispersion correction	-0.027419169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.62222	-9.68548	-0.06327
y	-0.75493	-0.15926	-0.91418
z	-0.44339	1.45933	1.01594
μ [Debye]			3.47758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.78516856	Eh
Final Single Point Energy	-1238.81258773
CPCM Dielectric	-0.0437223	Eh
Nuclear Repulsion	2480.51628923	Eh
Dispersion correction	-0.027419169	Eh

Report data

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