Fenoxycarb_CONF34_water

Title:	Fenoxycarb_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351181
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenoxycarb_CONF34_water
O	-2.438352	-1.371605	0.962754
O	2.444022	-0.467919	-1.427961
O	-3.532515	2.516690	0.756443
O	-2.419273	1.593963	-0.972730
N	-4.255426	0.595130	-0.068388
C	-3.592520	-1.760286	0.236952
C	-4.094374	-0.685645	-0.714768
C	-1.257731	-1.191368	0.317790
C	1.240514	-0.728183	-0.810190
C	-0.313245	-0.414194	0.986613
C	-0.941402	-1.733269	-0.921406
C	0.928361	-0.179072	0.427844
C	0.312849	-1.506089	-1.477475
C	3.599348	-0.632325	-0.706881
C	-3.319676	1.560128	-0.152401
C	3.763028	-1.669029	0.204473
C	4.631631	0.262678	-0.952573
C	-2.619421	3.622061	0.797477
C	4.970093	-1.795559	0.877014
C	5.836116	0.117727	-0.278988
C	6.009950	-0.905798	0.642649
C	-1.339126	3.290154	1.528322
H	-3.440253	-2.695857	-0.309666
H	-4.346285	-1.956359	0.999975
H	-3.435745	-0.566481	-1.572167
H	-5.054431	-1.020631	-1.109664
H	-0.563538	0.020492	1.946165
H	-1.646453	-2.343281	-1.469811
H	1.642475	0.441042	0.955040
H	0.556928	-1.934784	-2.440954
H	-4.893435	0.635501	0.713426
H	2.964528	-2.375694	0.391436
H	4.491277	1.065940	-1.664726
H	-3.164364	4.401956	1.326345
H	-2.418805	3.987927	-0.210302
H	5.096063	-2.601869	1.587673
H	6.637908	0.818731	-0.470303
H	6.947333	-1.010479	1.172093
H	-0.729955	2.562135	0.994377
H	-0.747293	4.199863	1.635163
H	-1.540381	2.908183	2.529305

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	C8	1.357325
O1	C6	1.417732
O2	C9	1.377610
O2	C14	1.371774
O3	C18	1.434318
O3	C15	1.336529
O4	C15	1.218528
N5	C15	1.346814
N5	H31	1.009910
N5	C7	1.443651
C6	H23	1.094198
C6	H24	1.090326
C6	C7	1.520685
C7	H25	1.087716
C7	H26	1.090811
C8	C11	1.389002
C8	C10	1.394051
C9	C13	1.382378
C9	C12	1.389853
C10	C12	1.381698
C10	H27	1.082746
C11	H28	1.081647
C11	C13	1.390672
C12	H29	1.082791
C13	H30	1.082426
C14	C16	1.390004
C14	C17	1.388165
C16	H32	1.082558
C16	C19	1.387562
C17	C20	1.387628
C17	H33	1.082632
C18	H34	1.088531
C18	C22	1.511110
C18	H35	1.090744
C19	C21	1.388490
C19	H36	1.082146
C20	H37	1.082071
C20	C21	1.388249
C21	H38	1.081645
C22	H40	1.090528
C22	H41	1.090125
C22	H39	1.089127

Solvation input


CPCM Dielectric	-0.04314355Eh
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	-1015.01838031	Eh
Nuclear Repulsion	1763.42476530	Eh
Electronic Energy	-2778.44314561	Eh
One Electron Energy	-4886.51960845	Eh
Two Electron Energy	2108.07646284	Eh
Potential Energy	-2025.65222210	Eh
Kinetic Energy	1010.63384179	Eh
Virial Ratio	2.00433840
Dispersion correction	-0.019544956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.97654	2.51113	-1.46541
y	4.46968	-5.07386	-0.60418
z	5.08520	-3.97376	1.11144
μ [Debye]			4.92069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01838031	Eh
Final Single Point Energy	-1015.03792527
CPCM Dielectric	-0.04314355	Eh
Nuclear Repulsion	1763.4247653	Eh
Dispersion correction	-0.019544956	Eh

Report data

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