Fenoxycarb_CONF127_gas

Title:	Fenoxycarb_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351497
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_CONF127_gas
O	-1.983249	-1.696792	0.612127
O	3.020187	-0.958846	-1.555684
O	-5.077416	3.026514	0.381596
O	-2.897723	2.540342	0.044793
N	-4.499257	0.935663	-0.042987
C	-2.862410	-0.637306	0.900914
C	-3.594942	-0.144524	-0.347070
C	-0.764362	-1.432147	0.086962
C	1.788888	-1.126846	-0.978759
C	0.044919	-2.544913	-0.144068
C	-0.283452	-0.163783	-0.220571
C	1.309790	-2.396119	-0.676606
C	0.996293	-0.020471	-0.745585
C	4.137073	-1.271627	-0.844924
C	-4.055796	2.203080	0.124111
C	4.156483	-1.397702	0.539495
C	5.307379	-1.440942	-1.577752
C	-4.768103	4.400748	0.613548
C	5.351575	-1.698616	1.178636
C	6.491093	-1.736560	-0.923915
C	6.521891	-1.872074	0.457658
C	-4.304442	4.656039	2.031425
H	-3.586701	-1.037024	1.613017
H	-2.348381	0.193530	1.394761
H	-2.885982	0.174407	-1.112368
H	-4.172282	-0.963752	-0.776978
H	-0.333941	-3.530216	0.094137
H	-0.878049	0.728222	-0.070516
H	1.926199	-3.267256	-0.858982
H	1.369102	0.966558	-0.985746
H	-5.481244	0.750238	0.057810
H	3.254265	-1.260583	1.120495
H	5.278646	-1.337863	-2.654775
H	-5.700661	4.928399	0.414741
H	-4.024884	4.748735	-0.105453
H	5.360290	-1.795553	2.256674
H	7.396775	-1.867868	-1.501729
H	7.447811	-2.107977	0.964699
H	-4.176246	5.728016	2.185495
H	-5.035560	4.301891	2.758277
H	-3.348399	4.176136	2.233139

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	1.353337
O1	C6	1.406710
O2	C14	1.360311
O2	C9	1.370096
O3	C15	1.337180
O3	C18	1.427584
O4	C15	1.208789
N5	C15	1.353117
N5	H31	1.004411
N5	C7	1.441200
C6	H24	1.094714
C6	H23	1.091541
C6	C7	1.528693
C7	H25	1.090881
C7	H26	1.090540
C8	C11	1.390898
C8	C10	1.395191
C9	C13	1.380812
C9	C12	1.389923
C10	H27	1.082173
C10	C12	1.380447
C11	C13	1.390656
C11	H28	1.082467
C12	H29	1.082636
C13	H30	1.082077
C14	C17	1.391158
C14	C16	1.390283
C16	H32	1.081832
C16	C19	1.388271
C17	H33	1.082326
C17	C20	1.384222
C18	C22	1.513450
C18	H35	1.091069
C18	H34	1.089773
C19	C21	1.385473
C19	H36	1.082423
C20	H37	1.082299
C20	C21	1.388545
C21	H38	1.081697
C22	H39	1.090553
C22	H40	1.090077
C22	H41	1.088583

Total SCF energy

	Value	Units
Total Energy	-1015.00386275	Eh
Nuclear Repulsion	1664.53864410	Eh
Electronic Energy	-2679.54250685	Eh
One Electron Energy	-4686.76257323	Eh
Two Electron Energy	2007.22006638	Eh
Potential Energy	-2025.68146505	Eh
Kinetic Energy	1010.67760230	Eh
Virial Ratio	2.00428055
Dispersion correction	-0.016859901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.55833	8.04959	-1.50875
y	9.59697	-9.39418	0.20279
z	7.06630	-6.58874	0.47756
μ [Debye]			4.05535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00386275	Eh
Final Single Point Energy	-1015.02072265
Nuclear Repulsion	1664.5386441	Eh
Dispersion correction	-0.016859901	Eh

Report data

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