Fenoxycarb_CONF51_water

Title:	Fenoxycarb_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351163
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_CONF51_water
O	-2.777121	-2.008453	-0.959911
O	2.014306	0.134367	0.732703
O	-1.804215	2.034290	0.279924
O	-3.584488	1.202040	1.384398
N	-3.325074	0.888608	-0.851427
C	-3.973603	-1.483461	-0.396315
C	-4.344056	-0.130799	-0.984893
C	-1.591105	-1.501469	-0.505475
C	0.856300	-0.460630	0.291623
C	-0.657975	-1.094668	-1.453877
C	-1.281232	-1.407012	0.846713
C	0.562495	-0.572127	-1.060754
C	-0.056354	-0.887360	1.242230
C	3.216840	-0.240272	0.196004
C	-2.950218	1.354724	0.355311
C	4.195684	0.740974	0.105940
C	3.483660	-1.545957	-0.197574
C	-1.308228	2.628317	1.488188
C	5.452244	0.408903	-0.378586
C	4.743013	-1.860344	-0.688607
C	5.731449	-0.889875	-0.782421
C	-0.000590	3.306768	1.166022
H	-4.763914	-2.194525	-0.638848
H	-3.912116	-1.434413	0.692762
H	-4.549482	-0.234880	-2.049066
H	-5.273274	0.200514	-0.518764
H	-0.898186	-1.167310	-2.507144
H	-1.979429	-1.737919	1.604450
H	1.269501	-0.239058	-1.810485
H	0.181359	-0.806830	2.295348
H	-2.644631	0.951791	-1.593921
H	3.973196	1.754068	0.417094
H	2.725814	-2.315106	-0.119248
H	-1.164391	1.859501	2.251130
H	-2.033195	3.352088	1.867930
H	6.213914	1.174728	-0.446872
H	4.950470	-2.877628	-0.993776
H	6.710203	-1.143898	-1.166464
H	-0.121514	4.080811	0.407219
H	0.381187	3.783506	2.068661
H	0.752507	2.597278	0.822546

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	1.367545
O1	C6	1.422964
O2	C14	1.369120
O2	C9	1.374609
O3	C15	1.334472
O3	C18	1.434843
O4	C15	1.218454
N5	C7	1.447525
N5	C15	1.346847
N5	H31	1.009105
C6	C7	1.520971
C6	H24	1.091913
C6	H23	1.090425
C7	H26	1.091096
C7	H25	1.088805
C8	C11	1.390452
C8	C10	1.391289
C9	C13	1.385168
C9	C12	1.388408
C10	H27	1.082751
C10	C12	1.384609
C11	H28	1.082194
C11	C13	1.388092
C12	H29	1.083000
C13	H30	1.082613
C14	C16	1.388917
C14	C17	1.389572
C16	H32	1.082902
C16	C19	1.387076
C17	H33	1.082615
C17	C20	1.387776
C18	H34	1.092633
C18	H35	1.092532
C18	C22	1.507980
C19	H36	1.082262
C19	C21	1.388475
C20	H37	1.082143
C20	C21	1.388386
C21	H38	1.081654
C22	H39	1.090664
C22	H41	1.090187
C22	H40	1.089858

Solvation input


CPCM Dielectric	-0.03586875Eh
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	-1015.01766502	Eh
Nuclear Repulsion	1816.44557572	Eh
Electronic Energy	-2831.46324074	Eh
One Electron Energy	-4991.43102734	Eh
Two Electron Energy	2159.96778660	Eh
Potential Energy	-2025.64373718	Eh
Kinetic Energy	1010.62607216	Eh
Virial Ratio	2.00434542
Dispersion correction	-0.021922000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27390	0.69479	0.42089
y	5.50476	-5.49288	0.01188
z	0.41067	-1.53585	-1.12519
μ [Debye]			3.05369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01766502	Eh
Final Single Point Energy	-1015.03958702
CPCM Dielectric	-0.03586875	Eh
Nuclear Repulsion	1816.44557572	Eh
Dispersion correction	-0.021922000	Eh

Report data

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