Fenoxycarb_CONF48_gas

Title:	Fenoxycarb_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351445
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_CONF48_gas
O	-3.087376	-2.114936	-0.436444
O	2.114758	-1.534461	1.269905
O	-1.069856	2.031963	-0.334051
O	-3.159478	1.921875	0.503494
N	-2.556626	0.708308	-1.314041
C	-4.026155	-1.062965	-0.340795
C	-3.809108	-0.000146	-1.409434
C	-1.830176	-1.930926	0.034397
C	0.815782	-1.671604	0.855987
C	-0.805080	-2.551283	-0.675524
C	-1.520294	-1.207398	1.181872
C	0.510087	-2.427941	-0.265911
C	-0.198353	-1.069024	1.578845
C	2.951710	-0.756488	0.530475
C	-2.329471	1.583215	-0.306121
C	2.509385	0.166573	-0.410464
C	4.312605	-0.907439	0.775323
C	-0.714144	2.973605	0.679127
C	3.439628	0.933005	-1.099661
C	5.225386	-0.132883	0.081124
C	4.796946	0.791169	-0.862779
C	0.713666	3.402871	0.442805
H	-5.003287	-1.522827	-0.496955
H	-4.044817	-0.606407	0.650919
H	-3.849447	-0.463615	-2.395794
H	-4.636211	0.711139	-1.358690
H	-1.050659	-3.133376	-1.554287
H	-2.290527	-0.728556	1.770946
H	1.301172	-2.909852	-0.826055
H	0.042554	-0.490936	2.461447
H	-1.772162	0.385236	-1.853022
H	1.453312	0.303806	-0.603285
H	4.642675	-1.630315	1.509723
H	-0.823194	2.516686	1.665550
H	-1.388044	3.832316	0.642880
H	3.088470	1.653287	-1.827124
H	6.282240	-0.256775	0.277832
H	5.513418	1.393007	-1.404778
H	0.835835	3.865748	-0.536230
H	0.996487	4.139199	1.195283
H	1.409249	2.568213	0.519928

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	C6	1.413187
O1	C8	1.355029
O2	C9	1.370210
O2	C14	1.361061
O3	C15	1.337455
O3	C18	1.428198
O4	C15	1.207923
N5	C7	1.442123
N5	C15	1.353870
N5	H31	1.005117
C6	C7	1.522722
C6	H24	1.091920
C6	H23	1.091167
C7	H26	1.092063
C7	H25	1.090567
C8	C11	1.391481
C8	C10	1.392714
C9	C13	1.383509
C9	C12	1.387137
C10	H27	1.082297
C10	C12	1.382990
C11	C13	1.387178
C11	H28	1.081460
C12	H29	1.082504
C13	H30	1.082224
C14	C16	1.390345
C14	C17	1.390961
C16	H32	1.082268
C16	C19	1.388439
C17	H33	1.082053
C17	C20	1.383842
C18	H34	1.092565
C18	H35	1.092172
C18	C22	1.509556
C19	C21	1.385115
C19	H36	1.082276
C20	H37	1.082120
C20	C21	1.388663
C21	H38	1.081344
C22	H40	1.090133
C22	H39	1.089812
C22	H41	1.089237

Total SCF energy

	Value	Units
Total Energy	-1015.00121809	Eh
Nuclear Repulsion	1828.02676188	Eh
Electronic Energy	-2843.02797997	Eh
One Electron Energy	-5013.37215526	Eh
Two Electron Energy	2170.34417528	Eh
Potential Energy	-2025.70378857	Eh
Kinetic Energy	1010.70257047	Eh
Virial Ratio	2.00425313
Dispersion correction	-0.021934371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43606	-0.31443	0.12163
y	10.34295	-10.10510	0.23786
z	-2.31378	1.58108	-0.73270
μ [Debye]			1.98231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00121809	Eh
Final Single Point Energy	-1015.02315246
Nuclear Repulsion	1828.02676188	Eh
Dispersion correction	-0.021934371	Eh

Report data

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