Fenoxycarb_CONF77_gas

Title:	Fenoxycarb_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351435
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_CONF77_gas
O	-2.572408	-2.217814	-0.181962
O	2.233490	0.461518	-0.393622
O	-2.310685	2.231824	0.900339
O	-3.835002	1.703373	-0.682430
N	-3.419826	0.328897	1.073144
C	-3.770112	-1.546753	-0.525726
C	-4.304210	-0.719961	0.635069
C	-1.399790	-1.539891	-0.270735
C	1.069677	-0.254979	-0.346412
C	-0.507986	-1.657802	0.791101
C	-1.034659	-0.786715	-1.380633
C	0.718634	-1.017885	0.759548
C	0.197771	-0.152833	-1.416870
C	3.415796	-0.142562	-0.089892
C	-3.231846	1.447189	0.332586
C	3.664644	-1.486715	-0.342248
C	4.407319	0.662980	0.455509
C	-1.974716	3.442808	0.226973
C	4.909232	-2.016203	-0.036313
C	5.648225	0.121071	0.747616
C	5.905586	-1.221320	0.509709
C	-0.960619	3.225980	-0.875549
H	-3.652368	-0.914798	-1.408819
H	-4.495838	-2.322597	-0.776299
H	-5.264772	-0.291396	0.341942
H	-4.493538	-1.370082	1.490141
H	-0.786006	-2.254937	1.650264
H	-1.694970	-0.692822	-2.232225
H	1.393787	-1.106286	1.601171
H	0.480491	0.434494	-2.280660
H	-2.775161	0.143079	1.821560
H	2.899604	-2.117089	-0.776278
H	4.199400	1.708113	0.643881
H	-1.561241	4.084881	1.004602
H	-2.873766	3.923423	-0.162020
H	5.098794	-3.062912	-0.234597
H	6.416488	0.753992	1.171881
H	6.873251	-1.642626	0.745252
H	-0.060296	2.741030	-0.499110
H	-1.372010	2.618285	-1.679741
H	-0.671853	4.188910	-1.299008

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	1.357385
O1	C6	1.415271
O2	C14	1.361988
O2	C9	1.367500
O3	C18	1.425756
O3	C15	1.336613
O4	C15	1.208174
N5	H31	1.005111
N5	C15	1.354378
N5	C7	1.440190
C6	H23	1.092284
C6	H24	1.091512
C6	C7	1.521937
C7	H25	1.091912
C7	H26	1.090711
C8	C11	1.390132
C8	C10	1.391658
C9	C13	1.384389
C9	C12	1.388670
C10	H27	1.082602
C10	C12	1.383866
C11	H28	1.081682
C11	C13	1.386363
C12	H29	1.082578
C13	H30	1.082135
C14	C17	1.389057
C14	C16	1.390092
C16	C19	1.386706
C16	H32	1.082146
C17	C20	1.385222
C17	H33	1.082136
C18	H34	1.089920
C18	H35	1.091145
C18	C22	1.513592
C19	C21	1.386615
C19	H36	1.082058
C20	H37	1.082043
C20	C21	1.387389
C21	H38	1.081367
C22	H40	1.088697
C22	H41	1.090843
C22	H39	1.089708

Total SCF energy

	Value	Units
Total Energy	-1015.00036827	Eh
Nuclear Repulsion	1787.88094236	Eh
Electronic Energy	-2802.88131063	Eh
One Electron Energy	-4933.36318119	Eh
Two Electron Energy	2130.48187056	Eh
Potential Energy	-2025.70338528	Eh
Kinetic Energy	1010.70301701	Eh
Virial Ratio	2.00425184
Dispersion correction	-0.020778613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26069	2.43182	0.17113
y	4.52324	-4.76096	-0.23773
z	-0.73409	1.31590	0.58181
μ [Debye]			1.65569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00036827	Eh
Final Single Point Energy	-1015.02114688
Nuclear Repulsion	1787.88094236	Eh
Dispersion correction	-0.020778613	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License