Fenoxycarb_CONF108_gas

Title:	Fenoxycarb_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351508
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_CONF108_gas
O	-2.752788	-2.085857	0.633606
O	2.182790	-0.599432	-1.301690
O	-1.956797	2.128762	-0.769019
O	-2.905749	1.960323	1.273279
N	-3.497246	0.581434	-0.429012
C	-3.609600	-1.197643	1.320749
C	-4.348589	-0.261767	0.371509
C	-1.528067	-1.670249	0.227631
C	0.991819	-0.974698	-0.744102
C	-1.021901	-2.267615	-0.922377
C	-0.746997	-0.734304	0.901424
C	0.233507	-1.931001	-1.399739
C	0.498465	-0.380150	0.408182
C	3.317435	-0.579833	-0.550664
C	-2.790408	1.594702	0.126840
C	3.519812	-1.405441	0.549129
C	4.316350	0.293657	-0.963743
C	-1.075938	3.153364	-0.314994
C	4.726151	-1.343540	1.231671
C	5.517622	0.337818	-0.276418
C	5.728794	-0.475370	0.828049
C	-1.735050	4.515728	-0.285497
H	-4.340784	-1.825356	1.833286
H	-3.089069	-0.624473	2.090512
H	-4.963158	-0.847472	-0.312744
H	-5.029443	0.356212	0.960138
H	-1.620524	-3.005615	-1.440454
H	-1.096059	-0.250537	1.803101
H	0.619198	-2.397781	-2.296597
H	1.084028	0.365315	0.931574
H	-3.208908	0.252288	-1.334309
H	2.750365	-2.095320	0.870358
H	4.144343	0.927276	-1.824000
H	-0.250960	3.140462	-1.026654
H	-0.673528	2.898468	0.667159
H	4.880419	-1.988716	2.086666
H	6.291465	1.019512	-0.604536
H	6.665949	-0.434944	1.366194
H	-2.528534	4.559049	0.457906
H	-0.994049	5.273328	-0.028275
H	-2.151331	4.775025	-1.258677

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	1.412521
O1	C8	1.355539
O2	C9	1.367531
O2	C14	1.360825
O3	C18	1.425433
O3	C15	1.335174
O4	C15	1.208844
N5	H31	1.005504
N5	C15	1.354734
N5	C7	1.441044
C6	H24	1.091793
C6	H23	1.091489
C6	C7	1.524147
C7	H25	1.090389
C7	H26	1.091762
C8	C10	1.391247
C8	C11	1.392861
C9	C12	1.385429
C9	C13	1.387315
C10	H27	1.082311
C10	C12	1.384642
C11	C13	1.385600
C11	H28	1.081155
C12	H29	1.082125
C13	H30	1.082839
C14	C16	1.390011
C14	C17	1.389766
C16	C19	1.387425
C16	H32	1.082206
C17	C20	1.384709
C17	H33	1.082174
C18	C22	1.513715
C18	H34	1.089594
C18	H35	1.091572
C19	C21	1.386334
C19	H36	1.082159
C20	C21	1.387702
C20	H37	1.082220
C21	H38	1.081431
C22	H40	1.090506
C22	H39	1.088183
C22	H41	1.089773

Total SCF energy

	Value	Units
Total Energy	-1015.00058678	Eh
Nuclear Repulsion	1781.61889218	Eh
Electronic Energy	-2796.61947896	Eh
One Electron Energy	-4920.79663826	Eh
Two Electron Energy	2124.17715930	Eh
Potential Energy	-2025.69669007	Eh
Kinetic Energy	1010.69610330	Eh
Virial Ratio	2.00425893
Dispersion correction	-0.020008724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.66700	3.46329	-0.20371
y	9.44729	-9.45627	-0.00898
z	2.72845	-2.96814	-0.23969
μ [Debye]			0.79989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00058678	Eh
Final Single Point Energy	-1015.0205955
Nuclear Repulsion	1781.61889218	Eh
Dispersion correction	-0.020008724	Eh

Report data

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