Fenoxycarb_CONF7_gas

Title:	Fenoxycarb_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351438
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_CONF7_gas
O	-3.264146	-1.883639	0.266962
O	2.236607	-1.921629	0.497687
O	-0.892144	2.011826	-0.831054
O	-2.800544	2.384266	0.318329
N	-2.637269	0.694481	-1.184061
C	-4.015856	-0.690014	0.365731
C	-3.941456	0.148525	-0.902643
C	-1.912161	-1.825664	0.354426
C	0.869825	-1.865491	0.445655
C	-1.228932	-1.045179	1.284109
C	-1.188731	-2.636886	-0.512319
C	0.154364	-1.066626	1.326103
C	0.196834	-2.655485	-0.470200
C	2.959418	-0.813297	0.177068
C	-2.159795	1.751816	-0.487216
C	4.281761	-0.794517	0.607621
C	2.449164	0.248705	-0.560906
C	-0.260940	3.121704	-0.191502
C	5.089202	0.286837	0.300250
C	3.273570	1.325707	-0.858813
C	4.590909	1.356407	-0.431786
C	0.250113	2.789940	1.194106
H	-5.048542	-1.005729	0.522181
H	-3.731345	-0.086631	1.231721
H	-4.242837	-0.456847	-1.758615
H	-4.662715	0.963405	-0.818667
H	-1.761801	-0.416798	1.985386
H	-1.720459	-3.255848	-1.223616
H	0.678590	-0.460763	2.054341
H	0.755947	-3.284943	-1.150181
H	-1.997221	0.164311	-1.749807
H	4.665440	-1.629053	1.179945
H	1.421906	0.249538	-0.901230
H	-0.941434	3.974242	-0.158930
H	0.568564	3.380786	-0.849939
H	6.116049	0.294819	0.641807
H	2.873012	2.147635	-1.438539
H	5.223894	2.201283	-0.667014
H	0.945495	1.951517	1.169502
H	0.786558	3.650155	1.596421
H	-0.566267	2.559011	1.876251

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	1.414059
O1	C8	1.356051
O2	C9	1.368924
O2	C14	1.361489
O3	C15	1.338943
O3	C18	1.428032
O4	C15	1.208079
N5	C7	1.441585
N5	C15	1.353341
N5	H31	1.005391
C6	C7	1.522319
C6	H24	1.093141
C6	H23	1.091143
C7	H26	1.091465
C7	H25	1.090868
C8	C11	1.390208
C8	C10	1.392935
C9	C12	1.387537
C9	C13	1.384123
C10	C12	1.384099
C10	H27	1.081943
C11	H28	1.082493
C11	C13	1.386330
C12	H29	1.082688
C13	H30	1.082219
C14	C17	1.390256
C14	C16	1.390798
C16	C19	1.384111
C16	H32	1.082227
C17	H33	1.082165
C17	C20	1.388642
C18	H34	1.091308
C18	C22	1.513655
C18	H35	1.090293
C19	C21	1.388579
C19	H36	1.082192
C20	C21	1.385163
C20	H37	1.082633
C21	H38	1.081581
C22	H39	1.089548
C22	H40	1.090688
C22	H41	1.088635

Total SCF energy

	Value	Units
Total Energy	-1015.00069595	Eh
Nuclear Repulsion	1840.06199054	Eh
Electronic Energy	-2855.06268648	Eh
One Electron Energy	-5037.37054180	Eh
Two Electron Energy	2182.30785532	Eh
Potential Energy	-2025.69310559	Eh
Kinetic Energy	1010.69240965	Eh
Virial Ratio	2.00426271
Dispersion correction	-0.023067622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67555	0.70586	0.03031
y	10.16827	-9.99377	0.17450
z	0.92687	-1.41446	-0.48760
μ [Debye]			1.31860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00069595	Eh
Final Single Point Energy	-1015.02376357
Nuclear Repulsion	1840.06199054	Eh
Dispersion correction	-0.023067622	Eh

Report data

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