Fenoxycarb_CONF219_water

Title:	Fenoxycarb_CONF219_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351243
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_CONF219_water
O	-2.061345	-0.784275	-0.653166
O	3.053772	-2.508085	0.448863
O	-4.056017	3.342770	-0.429048
O	-4.752047	2.062089	1.295478
N	-4.228303	1.156787	-0.721677
C	-3.072025	-0.761279	0.341625
C	-4.332746	-0.219159	-0.294159
C	-0.823056	-1.209436	-0.315722
C	1.784680	-2.041922	0.180744
C	0.112885	-1.262524	-1.350583
C	-0.442851	-1.588823	0.966400
C	1.406059	-1.681437	-1.107821
C	0.865871	-1.993180	1.210752
C	4.131986	-1.742377	0.092336
C	-4.362750	2.176159	0.145909
C	5.318190	-2.419539	-0.162748
C	4.081731	-0.355170	0.018790
C	-4.137932	4.531361	0.369468
C	6.457105	-1.702466	-0.497029
C	5.228609	0.347459	-0.325480
C	6.418191	-0.317293	-0.587905
C	-2.917165	4.724817	1.237157
H	-3.263423	-1.770240	0.722173
H	-2.772325	-0.133277	1.187207
H	-4.602286	-0.823332	-1.160047
H	-5.149441	-0.320473	0.418836
H	-0.182013	-0.979190	-2.353080
H	-1.139079	-1.569945	1.793448
H	2.115417	-1.726808	-1.924795
H	1.157937	-2.277283	2.213670
H	-3.773845	1.340222	-1.603212
H	5.346601	-3.499985	-0.100117
H	3.165686	0.181916	0.228051
H	-5.052712	4.528956	0.962998
H	-4.219414	5.339808	-0.355083
H	7.377648	-2.234799	-0.697637
H	5.185524	1.427098	-0.384269
H	7.306274	0.238072	-0.857717
H	-2.816784	3.944452	1.990582
H	-2.005638	4.751963	0.640244
H	-3.000230	5.678818	1.758678

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	1.352032
O1	C6	1.418313
O2	C14	1.369659
O2	C9	1.378329
O3	C18	1.434255
O3	C15	1.336279
O4	C15	1.219046
N5	H31	1.008605
N5	C7	1.444613
N5	C15	1.345326
C6	H24	1.095087
C6	H23	1.095195
C6	C7	1.512459
C7	H25	1.089697
C7	H26	1.088860
C8	C11	1.390082
C8	C10	1.396331
C9	C12	1.390577
C9	C13	1.381124
C10	C12	1.380840
C10	H27	1.082702
C11	C13	1.391390
C11	H28	1.081248
C12	H29	1.082910
C13	H30	1.082526
C14	C16	1.389495
C14	C17	1.390064
C16	H32	1.082633
C16	C19	1.386746
C17	C20	1.388358
C17	H33	1.082308
C18	H35	1.088669
C18	C22	1.510159
C18	H34	1.090461
C19	H36	1.082137
C19	C21	1.388696
C20	H37	1.082096
C20	C21	1.387756
C21	H38	1.081629
C22	H40	1.089919
C22	H39	1.089355
C22	H41	1.090414

Solvation input


CPCM Dielectric	-0.03537825Eh
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	-1015.02147870	Eh
Nuclear Repulsion	1656.84209730	Eh
Electronic Energy	-2671.86357600	Eh
One Electron Energy	-4671.91401995	Eh
Two Electron Energy	2000.05044396	Eh
Potential Energy	-2025.64721675	Eh
Kinetic Energy	1010.62573805	Eh
Virial Ratio	2.00434952
Dispersion correction	-0.016033346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.95930	5.99714	0.03784
y	11.62589	-11.13296	0.49293
z	2.21105	-3.10435	-0.89330
μ [Debye]			2.59512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0214787	Eh
Final Single Point Energy	-1015.03751205
CPCM Dielectric	-0.03537825	Eh
Nuclear Repulsion	1656.8420973	Eh
Dispersion correction	-0.016033346	Eh

Report data

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