Fenoxycarb_CONF217_water

Title:	Fenoxycarb_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351245
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_CONF217_water
O	-2.137204	-0.860877	0.258124
O	3.092631	-2.555406	0.568722
O	-4.341149	3.115382	0.830007
O	-4.300692	2.606607	-1.368872
N	-4.356771	0.988976	0.226817
C	-2.739587	-0.467555	-0.963991
C	-4.184086	-0.125404	-0.675557
C	-0.840456	-1.243874	0.255199
C	1.806641	-2.075763	0.446297
C	-0.304921	-1.618564	1.486731
C	-0.037255	-1.290055	-0.881222
C	1.014091	-2.023874	1.583551
C	1.282378	-1.712002	-0.782421
C	4.140973	-1.802232	0.112693
C	-4.317431	2.263789	-0.199407
C	5.295154	-2.495329	-0.233409
C	4.099674	-0.415364	0.030134
C	-4.339868	4.520941	0.545531
C	6.411848	-1.794802	-0.662863
C	5.223913	0.270491	-0.410137
C	6.381953	-0.409691	-0.759775
C	-2.957169	5.049005	0.243216
H	-2.217275	0.394388	-1.392742
H	-2.706381	-1.281381	-1.696167
H	-4.681728	0.087509	-1.620256
H	-4.690658	-0.990587	-0.248123
H	-0.926185	-1.585276	2.372681
H	-0.417015	-1.011729	-1.854535
H	1.422515	-2.309188	2.544555
H	1.892291	-1.754556	-1.676139
H	-4.239646	0.814432	1.213324
H	5.316436	-3.575471	-0.163383
H	3.209558	0.134237	0.307295
H	-4.729630	4.980455	1.452321
H	-5.037650	4.745454	-0.262176
H	7.307271	-2.339817	-0.931737
H	5.188587	1.350102	-0.474661
H	7.251983	0.133284	-1.103380
H	-2.549996	4.640321	-0.680551
H	-3.008535	6.132450	0.131615
H	-2.262656	4.832481	1.054835

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	1.352128
O1	C6	1.418144
O2	C14	1.369034
O2	C9	1.377975
O3	C15	1.336213
O3	C18	1.434059
O4	C15	1.218792
N5	C15	1.344754
N5	H31	1.008653
N5	C7	1.444279
C6	H23	1.095255
C6	H24	1.095216
C6	C7	1.512230
C7	H26	1.089888
C7	H25	1.088777
C8	C10	1.394224
C8	C11	1.392378
C9	C13	1.384529
C9	C12	1.387146
C10	C12	1.383273
C10	H27	1.082582
C11	C13	1.388968
C11	H28	1.081213
C12	H29	1.082471
C13	H30	1.082837
C14	C16	1.390073
C14	C17	1.389937
C16	H32	1.082619
C16	C19	1.386425
C17	C20	1.388578
C17	H33	1.082213
C18	C22	1.510663
C18	H34	1.088731
C18	H35	1.090732
C19	H36	1.082182
C19	C21	1.388819
C20	H37	1.082114
C20	C21	1.387786
C21	H38	1.081591
C22	H41	1.089934
C22	H40	1.090388
C22	H39	1.089109

Solvation input


CPCM Dielectric	-0.03555377Eh
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	-1015.02146321	Eh
Nuclear Repulsion	1653.54183572	Eh
Electronic Energy	-2668.56329894	Eh
One Electron Energy	-4665.31282238	Eh
Two Electron Energy	1996.74952345	Eh
Potential Energy	-2025.64680975	Eh
Kinetic Energy	1010.62534653	Eh
Virial Ratio	2.00434990
Dispersion correction	-0.015951311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.74077	5.50294	-0.23784
y	12.62363	-12.41818	0.20545
z	-2.49844	2.87193	0.37349
μ [Debye]			1.24072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02146321	Eh
Final Single Point Energy	-1015.03741453
CPCM Dielectric	-0.03555377	Eh
Nuclear Repulsion	1653.54183572	Eh
Dispersion correction	-0.015951311	Eh

Report data

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