Fenoxycarb_CONF79_gas

Title:	Fenoxycarb_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351433
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_CONF79_gas
O	-2.705472	-1.964944	-0.876168
O	2.176516	0.115931	0.587944
O	-2.067798	2.460114	0.086894
O	-3.722480	1.455744	1.253615
N	-3.309017	0.930665	-0.913394
C	-3.876689	-1.415151	-0.303279
C	-4.288681	-0.122015	-0.991830
C	-1.503799	-1.473906	-0.476403
C	1.004871	-0.475658	0.205136
C	-0.563865	-1.190134	-1.462170
C	-1.162224	-1.286588	0.858128
C	0.683624	-0.690916	-1.128496
C	0.088609	-0.793468	1.193595
C	3.364435	-0.318852	0.083913
C	-3.080862	1.601687	0.240423
C	4.364906	0.632691	-0.067138
C	3.610929	-1.651789	-0.222772
C	-1.716192	3.270967	1.205986
C	5.615573	0.246788	-0.520540
C	4.866216	-2.021278	-0.682194
C	5.873032	-1.079713	-0.834396
C	-0.812041	2.555533	2.185819
H	-4.663210	-2.159706	-0.438989
H	-3.772363	-1.245694	0.770792
H	-4.481010	-0.314439	-2.048044
H	-5.229050	0.218363	-0.553612
H	-0.822167	-1.354282	-2.500694
H	-1.858243	-1.525073	1.650933
H	1.395359	-0.454196	-1.909123
H	0.350206	-0.639692	2.232289
H	-2.640530	1.029991	-1.657343
H	4.156294	1.665963	0.177517
H	2.836311	-2.397415	-0.098109
H	-2.614767	3.636250	1.706318
H	-1.202093	4.128453	0.771646
H	6.391689	0.992182	-0.634527
H	5.057189	-3.060404	-0.915824
H	6.849502	-1.377093	-1.191453
H	-0.506366	3.250911	2.968740
H	-1.323082	1.720574	2.661959
H	0.088131	2.182319	1.698205

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	1.358289
O1	C6	1.414999
O2	C9	1.367213
O2	C14	1.361703
O3	C15	1.336700
O3	C18	1.426000
O4	C15	1.208111
N5	H31	1.005087
N5	C15	1.354112
N5	C7	1.440149
C6	H23	1.091510
C6	H24	1.092350
C6	C7	1.521854
C7	H26	1.091873
C7	H25	1.090690
C8	C11	1.390228
C8	C10	1.391308
C9	C13	1.384771
C9	C12	1.388564
C10	C12	1.384480
C10	H27	1.082680
C11	H28	1.081599
C11	C13	1.385745
C12	H29	1.082581
C13	H30	1.082111
C14	C16	1.388954
C14	C17	1.389797
C16	C19	1.385158
C16	H32	1.082140
C17	C20	1.386844
C17	H33	1.082373
C18	C22	1.513079
C18	H35	1.090060
C18	H34	1.091421
C19	H36	1.082110
C19	C21	1.387226
C20	H37	1.082052
C20	C21	1.386863
C21	H38	1.081396
C22	H39	1.090850
C22	H41	1.089663
C22	H40	1.088590

Total SCF energy

	Value	Units
Total Energy	-1015.00023680	Eh
Nuclear Repulsion	1792.03414476	Eh
Electronic Energy	-2807.03438156	Eh
One Electron Energy	-4941.69218057	Eh
Two Electron Energy	2134.65779901	Eh
Potential Energy	-2025.70305522	Eh
Kinetic Energy	1010.70281842	Eh
Virial Ratio	2.00425191
Dispersion correction	-0.020909787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99455	2.19739	0.20284
y	4.07615	-4.03529	0.04086
z	2.64462	-3.27352	-0.62890
μ [Debye]			1.68284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0002368	Eh
Final Single Point Energy	-1015.02114659
Nuclear Repulsion	1792.03414476	Eh
Dispersion correction	-0.020909787	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License