Fenoxycarb_CONF137_gas

Title:	Fenoxycarb_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351492
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_CONF137_gas
O	-2.706793	-1.956223	0.581302
O	2.465819	-1.311614	-1.196562
O	-1.789598	2.544375	0.202333
O	-3.554332	1.841456	-1.020507
N	-3.088602	0.949975	1.012344
C	-3.832210	-1.251873	0.105696
C	-4.136210	-0.036982	0.969296
C	-1.465736	-1.722676	0.098267
C	1.184029	-1.435755	-0.731390
C	-0.436360	-2.405917	0.747433
C	-1.151229	-0.900070	-0.977603
C	0.874617	-2.270669	0.335915
C	0.171314	-0.755066	-1.379354
C	3.456681	-0.951339	-0.336032
C	-2.867558	1.788376	-0.026428
C	4.741778	-1.376079	-0.651822
C	3.236531	-0.167491	0.790829
C	-1.437303	3.499762	-0.796367
C	5.803123	-1.017917	0.162455
C	4.309302	0.176876	1.599932
C	5.594177	-0.245539	1.296142
C	-2.278714	4.755717	-0.717892
H	-3.739175	-0.968552	-0.944582
H	-4.674378	-1.944383	0.172259
H	-5.057485	0.423151	0.607353
H	-4.324751	-0.360959	1.993691
H	-0.679536	-3.058095	1.576061
H	-1.908068	-0.350909	-1.519635
H	1.657142	-2.817103	0.846988
H	0.409492	-0.107662	-2.213034
H	-2.385900	0.881592	1.727288
H	4.898597	-1.983224	-1.533714
H	2.240347	0.175681	1.037320
H	-1.502352	3.052427	-1.789929
H	-0.389885	3.726903	-0.599622
H	6.800601	-1.354140	-0.088582
H	4.133032	0.786314	2.476611
H	6.424101	0.025175	1.934355
H	-1.907387	5.488458	-1.435163
H	-3.321050	4.554591	-0.957556
H	-2.226770	5.205692	0.273505

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	1.352069
O1	C6	1.410274
O2	C14	1.360925
O2	C9	1.369227
O3	C18	1.426281
O3	C15	1.336362
O4	C15	1.209409
N5	C15	1.353079
N5	C7	1.439937
N5	H31	1.004794
C6	H23	1.091792
C6	H24	1.092359
C6	C7	1.521243
C7	H25	1.091546
C7	H26	1.090823
C8	C11	1.390357
C8	C10	1.395654
C9	C12	1.389949
C9	C13	1.381588
C10	C12	1.380688
C10	H27	1.082171
C11	C13	1.389802
C11	H28	1.080825
C12	H29	1.082650
C13	H30	1.082073
C14	C17	1.390216
C14	C16	1.389821
C16	C19	1.384839
C16	H32	1.082105
C17	H33	1.082085
C17	C20	1.387110
C18	C22	1.513788
C18	H34	1.091561
C18	H35	1.089672
C19	H36	1.082140
C19	C21	1.387614
C20	C21	1.386227
C20	H37	1.082151
C21	H38	1.081377
C22	H41	1.089974
C22	H39	1.090537
C22	H40	1.088281

Total SCF energy

	Value	Units
Total Energy	-1015.00225696	Eh
Nuclear Repulsion	1753.09219150	Eh
Electronic Energy	-2768.09444846	Eh
One Electron Energy	-4863.64146933	Eh
Two Electron Energy	2095.54702088	Eh
Potential Energy	-2025.69664054	Eh
Kinetic Energy	1010.69438358	Eh
Virial Ratio	2.00426229
Dispersion correction	-0.018797266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.49441	5.38639	-0.10803
y	11.23896	-10.92523	0.31373
z	1.52869	-0.71608	0.81261
μ [Debye]			2.23104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.00225696	Eh
Final Single Point Energy	-1015.02105423
Nuclear Repulsion	1753.0921915	Eh
Dispersion correction	-0.018797266	Eh

Report data

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