Fenoxycarb_CONF47_water

Title:	Fenoxycarb_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351168
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_CONF47_water
O	-3.058121	-2.079309	0.481914
O	2.106755	-1.056217	-1.166214
O	-1.247121	1.959440	0.060618
O	-3.355991	1.909530	-0.725769
N	-2.784487	0.821716	1.185031
C	-4.088298	-1.117438	0.287832
C	-3.999523	0.036628	1.271823
C	-1.800232	-1.792964	0.039413
C	0.826422	-1.293093	-0.724107
C	-0.742343	-2.169548	0.861845
C	-1.531072	-1.194759	-1.186813
C	0.567665	-1.936675	0.478485
C	-0.219609	-0.929169	-1.555411
C	3.037955	-0.513433	-0.321198
C	-2.524709	1.580535	0.103140
C	2.709499	0.347111	0.720576
C	4.365308	-0.826205	-0.586257
C	-0.840314	2.778197	-1.046701
C	3.725609	0.884691	1.499383
C	5.368900	-0.274323	0.196056
C	5.055746	0.579063	1.245709
C	0.661280	2.903984	-1.010520
H	-4.116232	-0.759013	-0.743277
H	-5.025510	-1.646547	0.464163
H	-4.870243	0.677790	1.123074
H	-4.064606	-0.343199	2.291197
H	-0.945842	-2.649459	1.810735
H	-2.326470	-0.915665	-1.864956
H	1.375848	-2.244441	1.129818
H	-0.016947	-0.443213	-2.501378
H	-1.991318	0.492394	1.715512
H	1.679465	0.607953	0.927620
H	4.608807	-1.494645	-1.402395
H	-1.314439	3.759360	-0.968570
H	-1.158172	2.321542	-1.986238
H	3.467745	1.554172	2.309725
H	6.401185	-0.520597	-0.015518
H	5.840283	1.002718	1.858130
H	0.976847	3.562716	-1.819861
H	1.014872	3.336061	-0.073836
H	1.150016	1.941068	-1.160588

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	C6	1.422719
O1	C8	1.363849
O2	C14	1.369598
O2	C9	1.375071
O3	C15	1.333270
O3	C18	1.435970
O4	C15	1.219163
N5	C7	1.449210
N5	C15	1.346766
N5	H31	1.009445
C6	C7	1.519206
C6	H24	1.090603
C6	H23	1.091987
C7	H25	1.091498
C7	H26	1.089783
C8	C11	1.390657
C8	C10	1.391883
C9	C13	1.384806
C9	C12	1.388301
C10	H27	1.082644
C10	C12	1.384672
C11	C13	1.387926
C11	H28	1.081864
C12	H29	1.082642
C13	H30	1.082626
C14	C16	1.390580
C14	C17	1.389226
C16	H32	1.082532
C16	C19	1.388529
C17	H33	1.082675
C17	C20	1.387006
C18	H35	1.091924
C18	H34	1.092511
C18	C22	1.507288
C19	C21	1.388173
C19	H36	1.082291
C20	H37	1.082140
C20	C21	1.388562
C21	H38	1.081684
C22	H40	1.090456
C22	H39	1.090203
C22	H41	1.090225

Solvation input


CPCM Dielectric	-0.03571373Eh
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	-1015.01787821	Eh
Nuclear Repulsion	1832.33578244	Eh
Electronic Energy	-2847.35366065	Eh
One Electron Energy	-5022.67669217	Eh
Two Electron Energy	2175.32303152	Eh
Potential Energy	-2025.63663437	Eh
Kinetic Energy	1010.61875616	Eh
Virial Ratio	2.00435290
Dispersion correction	-0.022620832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55696	-0.08747	0.46948
y	7.96656	-7.81653	0.15004
z	1.04837	0.07669	1.12506
μ [Debye]			3.12205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01787821	Eh
Final Single Point Energy	-1015.04049904
CPCM Dielectric	-0.03571373	Eh
Nuclear Repulsion	1832.33578244	Eh
Dispersion correction	-0.022620832	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License