Fenoxycarb_CONF37_water

Title:	Fenoxycarb_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351175
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_CONF37_water
O	-3.096541	-2.181579	-0.494833
O	1.960619	-1.030545	1.369064
O	-1.573971	2.257734	0.246801
O	-1.289389	0.898630	-1.532699
N	-3.292622	1.079576	-0.461121
C	-4.176626	-1.267560	-0.362008
C	-4.013057	0.028847	-1.143885
C	-1.875403	-1.869890	0.015354
C	0.701229	-1.308924	0.888217
C	-0.772747	-2.355667	-0.682410
C	-1.679181	-1.137944	1.180402
C	0.511815	-2.089736	-0.243651
C	-0.389727	-0.841969	1.601788
C	2.896061	-0.461231	0.547654
C	-1.992474	1.360604	-0.650020
C	2.576682	0.269514	-0.591503
C	4.222589	-0.615408	0.934530
C	-0.204954	2.679235	0.205060
C	3.598664	0.844439	-1.335900
C	5.230138	-0.032311	0.182029
C	4.926067	0.698805	-0.959325
C	-0.065073	3.872434	1.116760
H	-5.034258	-1.801512	-0.770592
H	-4.404559	-1.057335	0.687651
H	-3.551727	-0.166100	-2.111143
H	-5.017213	0.400197	-1.352535
H	-0.923088	-2.942451	-1.579736
H	-2.513641	-0.769081	1.761570
H	1.357540	-2.476551	-0.798237
H	-0.240092	-0.250357	2.496016
H	-3.728439	1.451322	0.370084
H	1.550116	0.398905	-0.908031
H	4.460701	-1.186974	1.822883
H	0.083196	2.939871	-0.814681
H	0.436357	1.861454	0.541085
H	3.344614	1.414057	-2.220345
H	6.259953	-0.157664	0.490016
H	5.714323	1.149424	-1.547121
H	-0.351524	3.634864	2.141441
H	0.977306	4.189792	1.129339
H	-0.665798	4.714723	0.772609

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	1.359639
O1	C6	1.421146
O2	C14	1.368899
O2	C9	1.376507
O3	C15	1.335768
O3	C18	1.433043
O4	C15	1.219373
N5	H31	1.009472
N5	C15	1.343519
N5	C7	1.445415
C6	H23	1.089761
C6	H24	1.094501
C6	C7	1.522747
C7	H25	1.089228
C7	H26	1.090763
C8	C11	1.389815
C8	C10	1.392374
C9	C12	1.388045
C9	C13	1.384708
C10	H27	1.082641
C10	C12	1.383231
C11	C13	1.388474
C11	H28	1.081730
C12	H29	1.082794
C13	H30	1.082608
C14	C17	1.390367
C14	C16	1.390565
C16	H32	1.082021
C16	C19	1.388925
C17	H33	1.082846
C17	C20	1.386151
C18	H34	1.091253
C18	H35	1.092226
C18	C22	1.508140
C19	C21	1.387450
C19	H36	1.082243
C20	H37	1.082168
C20	C21	1.389129
C21	H38	1.081623
C22	H40	1.089692
C22	H41	1.090303
C22	H39	1.090167

Solvation input


CPCM Dielectric	-0.04145115Eh
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	-1015.01600338	Eh
Nuclear Repulsion	1838.40194615	Eh
Electronic Energy	-2853.41794953	Eh
One Electron Energy	-5036.01371324	Eh
Two Electron Energy	2182.59576371	Eh
Potential Energy	-2025.64039799	Eh
Kinetic Energy	1010.62439460	Eh
Virial Ratio	2.00434544
Dispersion correction	-0.022233461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.28343	0.70623	-1.57720
y	10.71426	-9.57490	1.13936
z	0.36134	0.44463	0.80598
μ [Debye]			5.35306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01600338	Eh
Final Single Point Energy	-1015.03823684
CPCM Dielectric	-0.04145115	Eh
Nuclear Repulsion	1838.40194615	Eh
Dispersion correction	-0.022233461	Eh

Report data

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