Fenoxycarb_CONF88_gas

Title:	Fenoxycarb_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351429
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_CONF88_gas
O	-2.726903	-1.945284	-0.936260
O	2.152239	0.111707	0.581861
O	-1.754076	2.135346	0.203445
O	-3.486682	1.265972	1.364173
N	-3.265765	0.936002	-0.870675
C	-3.902013	-1.416844	-0.350943
C	-4.289380	-0.075012	-0.962596
C	-1.527375	-1.462841	-0.517553
C	0.975378	-0.464340	0.190598
C	-0.579170	-1.170886	-1.493710
C	-1.197181	-1.281210	0.820776
C	0.664171	-0.671948	-1.146798
C	0.050021	-0.785167	1.169074
C	3.336249	-0.354338	0.097082
C	-2.882841	1.434238	0.331902
C	4.368802	0.567525	-0.020135
C	3.548124	-1.689400	-0.226801
C	-1.192122	2.706328	1.381522
C	5.614412	0.150710	-0.459969
C	4.798858	-2.089718	-0.672817
C	5.836370	-1.177632	-0.793725
C	-1.797394	4.056093	1.701954
H	-4.693874	-2.141283	-0.548487
H	-3.815488	-1.321481	0.733426
H	-4.521182	-0.205394	-2.020118
H	-5.202163	0.276077	-0.477408
H	-0.828969	-1.327775	-2.535496
H	-1.899332	-1.520851	1.607421
H	1.382356	-0.431780	-1.920446
H	0.301804	-0.637299	2.211187
H	-2.600780	1.002465	-1.622463
H	4.188790	1.602826	0.238672
H	2.750073	-2.413796	-0.128162
H	-0.128185	2.799593	1.164033
H	-1.301219	2.021733	2.224058
H	6.415070	0.873430	-0.547691
H	4.960906	-3.130162	-0.922258
H	6.808585	-1.498881	-1.141820
H	-2.852481	3.968694	1.956924
H	-1.282762	4.496104	2.556920
H	-1.696392	4.744478	0.862863

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	1.359020
O1	C6	1.415178
O2	C14	1.361649
O2	C9	1.367450
O3	C18	1.424668
O3	C15	1.334977
O4	C15	1.207692
N5	C15	1.356857
N5	H31	1.005886
N5	C7	1.441661
C6	H24	1.091988
C6	C7	1.524692
C6	H23	1.091274
C7	H26	1.091716
C7	H25	1.090451
C8	C11	1.390375
C8	C10	1.391838
C9	C13	1.384424
C9	C12	1.388733
C10	C12	1.383902
C10	H27	1.082743
C11	H28	1.081321
C11	C13	1.386681
C12	H29	1.082590
C13	H30	1.082247
C14	C16	1.389150
C14	C17	1.390029
C16	C19	1.385183
C16	H32	1.082235
C17	C20	1.386910
C17	H33	1.082296
C18	H34	1.089937
C18	H35	1.091073
C18	C22	1.513571
C19	H36	1.082161
C19	C21	1.387498
C20	C21	1.386705
C20	H37	1.082129
C21	H38	1.081468
C22	H39	1.088971
C22	H40	1.090607
C22	H41	1.090022

Total SCF energy

	Value	Units
Total Energy	-1014.99963138	Eh
Nuclear Repulsion	1797.99436193	Eh
Electronic Energy	-2812.99399332	Eh
One Electron Energy	-4953.60722237	Eh
Two Electron Energy	2140.61322905	Eh
Potential Energy	-2025.69999302	Eh
Kinetic Energy	1010.70036164	Eh
Virial Ratio	2.00425375
Dispersion correction	-0.020953654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82333	3.97813	0.15479
y	6.70266	-6.66880	0.03386
z	1.74916	-2.36771	-0.61854
μ [Debye]			1.62298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1014.99963138	Eh
Final Single Point Energy	-1015.02058504
Nuclear Repulsion	1797.99436193	Eh
Dispersion correction	-0.020953654	Eh

Report data

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