Fenoxycarb_CONF229_gas

Title:	Fenoxycarb_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351466
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_CONF229_gas
O	-1.973399	-1.279790	-1.209601
O	3.146799	-1.278604	0.809582
O	-4.940636	3.010695	0.978701
O	-2.766293	2.411926	0.994503
N	-4.403266	0.915017	0.513831
C	-2.859079	-0.199193	-1.043956
C	-3.514225	-0.205989	0.337378
C	-0.722918	-1.202779	-0.694838
C	1.891590	-1.257526	0.263103
C	-0.214499	-0.117769	0.010940
C	0.090231	-2.314414	-0.915655
C	1.094346	-0.150189	0.478040
C	1.384300	-2.347093	-0.435661
C	4.231587	-1.490597	0.017412
C	-3.933927	2.141359	0.841919
C	5.372916	-1.971549	0.649664
C	4.250896	-1.217564	-1.345506
C	-4.591146	4.347097	1.338461
C	6.529164	-2.178628	-0.082834
C	5.416138	-1.436834	-2.066587
C	6.558203	-1.918160	-1.446184
C	-5.867117	5.152467	1.402728
H	-2.367122	0.761185	-1.227701
H	-3.625168	-0.320135	-1.811960
H	-4.089554	-1.123797	0.462973
H	-2.757945	-0.199862	1.123588
H	-0.809995	0.760948	0.222252
H	-0.309033	-3.159156	-1.461681
H	1.487102	0.694183	1.029015
H	1.999849	-3.221750	-0.603760
H	-5.393445	0.788711	0.402033
H	5.343806	-2.176200	1.712026
H	3.371080	-0.832489	-1.843708
H	-3.902563	4.766232	0.601414
H	-4.077687	4.352429	2.302745
H	7.413275	-2.552726	0.416788
H	5.426678	-1.221654	-3.127230
H	7.461838	-2.085248	-2.016568
H	-6.382802	5.163536	0.442838
H	-6.551223	4.761830	2.155695
H	-5.633795	6.183418	1.667615

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	1.354479
O1	C6	1.406967
O2	C14	1.359867
O2	C9	1.369172
O3	C15	1.337130
O3	C18	1.427425
O4	C15	1.208246
N5	C15	1.353453
N5	C7	1.441591
N5	H31	1.004443
C6	C7	1.528838
C6	H23	1.094582
C6	H24	1.091490
C7	H25	1.090481
C7	H26	1.090928
C8	C10	1.390633
C8	C11	1.394885
C9	C12	1.381301
C9	C13	1.390241
C10	C12	1.390075
C10	H27	1.082318
C11	C13	1.380607
C11	H28	1.082195
C12	H29	1.082033
C13	H30	1.082674
C14	C17	1.390131
C14	C16	1.390572
C16	C19	1.384321
C16	H32	1.082286
C17	C20	1.387741
C17	H33	1.081926
C18	H35	1.092480
C18	C22	1.510249
C18	H34	1.092272
C19	H36	1.082231
C19	C21	1.388312
C20	H37	1.082302
C20	C21	1.385961
C21	H38	1.081579
C22	H41	1.089708
C22	H40	1.089751
C22	H39	1.089698

Total SCF energy

	Value	Units
Total Energy	-1015.00408336	Eh
Nuclear Repulsion	1652.34085858	Eh
Electronic Energy	-2667.34494194	Eh
One Electron Energy	-4662.38696873	Eh
Two Electron Energy	1995.04202679	Eh
Potential Energy	-2025.68002081	Eh
Kinetic Energy	1010.67593746	Eh
Virial Ratio	2.00428243
Dispersion correction	-0.016460785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.79938	11.22597	-1.57341
y	11.06616	-10.73532	0.33085
z	0.41590	-0.63011	-0.21422
μ [Debye]			4.12286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00408336	Eh
Final Single Point Energy	-1015.02054414
Nuclear Repulsion	1652.34085858	Eh
Dispersion correction	-0.016460785	Eh

Report data

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