Fenoxycarb_CONF62_water

Title:	Fenoxycarb_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351160
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_CONF62_water
O	-2.510835	-1.899082	-0.678057
O	2.485406	0.270977	0.194800
O	-2.616582	2.638258	-0.091441
O	-4.116122	1.592835	1.236318
N	-3.654149	0.841049	-0.854976
C	-3.696927	-1.504419	-0.004735
C	-4.408520	-0.385619	-0.743072
C	-1.313576	-1.321426	-0.402807
C	1.256922	-0.312441	-0.013957
C	-0.306863	-1.551977	-1.340992
C	-1.018602	-0.573176	0.732098
C	0.967648	-1.047884	-1.156418
C	0.266783	-0.081306	0.923841
C	3.635633	-0.441500	-0.014918
C	-3.502318	1.677364	0.186489
C	4.752959	0.290204	-0.398914
C	3.727158	-1.813446	0.189569
C	-2.382899	3.649965	0.898067
C	5.966677	-0.355803	-0.578886
C	4.947143	-2.447288	-0.004766
C	6.070200	-1.727474	-0.389215
C	-1.397892	3.208041	1.955457
H	-4.346966	-2.380179	-0.000196
H	-3.512637	-1.243231	1.038262
H	-4.647561	-0.712825	-1.754076
H	-5.360079	-0.194178	-0.246226
H	-0.531008	-2.126762	-2.230753
H	-1.758856	-0.362848	1.491342
H	1.724908	-1.229140	-1.908681
H	0.487920	0.495635	1.812850
H	-3.008983	0.925272	-1.625699
H	4.669037	1.358845	-0.551307
H	2.865242	-2.389949	0.499817
H	-3.325763	3.971348	1.342483
H	-1.981653	4.492059	0.336299
H	6.833771	0.219124	-0.876742
H	5.016480	-3.515691	0.152779
H	7.016678	-2.229770	-0.537568
H	-1.777845	2.383028	2.557064
H	-0.447562	2.909328	1.512815
H	-1.202248	4.044474	2.627195

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	1.357526
O1	C6	1.419836
O2	C14	1.369170
O2	C9	1.375910
O3	C18	1.434324
O3	C15	1.336073
O4	C15	1.219033
N5	H31	1.008636
N5	C7	1.444407
N5	C15	1.344293
C6	H24	1.090883
C6	H23	1.090654
C6	C7	1.517636
C7	H26	1.090399
C7	H25	1.089189
C8	C11	1.391006
C8	C10	1.395283
C9	C13	1.383208
C9	C12	1.389163
C10	C12	1.382952
C10	H27	1.082725
C11	C13	1.389574
C11	H28	1.081048
C12	H29	1.082680
C13	H30	1.082635
C14	C16	1.389698
C14	C17	1.390118
C16	C19	1.386660
C16	H32	1.082710
C17	C20	1.388483
C17	H33	1.082363
C18	H35	1.088900
C18	C22	1.511162
C18	H34	1.090773
C19	H36	1.082179
C19	C21	1.388587
C20	C21	1.388233
C20	H37	1.082180
C21	H38	1.081726
C22	H41	1.090472
C22	H39	1.089469
C22	H40	1.090086

Solvation input


CPCM Dielectric	-0.03495094Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.01814147	Eh
Nuclear Repulsion	1752.79994582	Eh
Electronic Energy	-2767.81808729	Eh
One Electron Energy	-4863.94270742	Eh
Two Electron Energy	2096.12462013	Eh
Potential Energy	-2025.63585660	Eh
Kinetic Energy	1010.61771513	Eh
Virial Ratio	2.00435419
Dispersion correction	-0.019674808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22125	3.38835	0.16710
y	4.12744	-4.37255	-0.24511
z	3.40080	-4.27158	-0.87078
μ [Debye]			2.33826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01814147	Eh
Final Single Point Energy	-1015.03781628
CPCM Dielectric	-0.03495094	Eh
Nuclear Repulsion	1752.79994582	Eh
Dispersion correction	-0.019674808	Eh

Report data

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