Fenoxycarb_CONF5_water

Title:	Fenoxycarb_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351165
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_CONF5_water
O	-3.251312	-1.466185	0.708117
O	2.190474	-1.972895	0.004876
O	-1.843072	2.322200	0.557135
O	-1.111515	1.067100	-1.169730
N	-3.299906	1.077103	-0.546717
C	-4.112974	-1.253966	-0.399889
C	-3.699677	-0.091002	-1.295481
C	-1.919373	-1.630528	0.489318
C	0.830318	-1.837453	0.177527
C	-1.061314	-1.121697	1.461739
C	-1.392523	-2.271849	-0.623724
C	0.308920	-1.230465	1.312623
C	-0.015116	-2.360908	-0.783478
C	2.972379	-0.847502	0.003845
C	-2.009393	1.448653	-0.440216
C	4.307436	-1.016554	0.350965
C	2.491416	0.405474	-0.357865
C	-0.516003	2.794512	0.832633
C	5.160392	0.076947	0.339114
C	3.354729	1.492407	-0.351366
C	4.689555	1.338028	-0.003799
C	-0.052790	3.867811	-0.124484
H	-4.223458	-2.154600	-1.011878
H	-5.085739	-1.050158	0.047512
H	-2.889788	-0.368385	-1.965144
H	-4.554524	0.140488	-1.932725
H	-1.472213	-0.631037	2.334645
H	-2.036113	-2.689814	-1.386844
H	0.966298	-0.827238	2.072803
H	0.394693	-2.842809	-1.661938
H	-3.931714	1.395951	0.174108
H	4.673243	-1.997718	0.626752
H	1.458491	0.545122	-0.646990
H	0.184804	1.957945	0.858945
H	-0.580953	3.194527	1.843028
H	6.199465	-0.059578	0.609304
H	2.971023	2.466937	-0.626248
H	5.356445	2.189534	-0.002304
H	-0.758189	4.698453	-0.162016
H	0.901963	4.262446	0.225078
H	0.094952	3.491672	-1.135660

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	1.359758
O1	C6	1.419569
O2	C9	1.377744
O2	C14	1.370360
O3	C18	1.435301
O3	C15	1.336210
O4	C15	1.218178
N5	C7	1.443930
N5	C15	1.347151
N5	H31	1.010165
C6	C7	1.524921
C6	H24	1.089944
C6	H23	1.094477
C7	H26	1.091069
C7	H25	1.086881
C8	C10	1.393118
C8	C11	1.388426
C9	C13	1.382857
C9	C12	1.388788
C10	H27	1.082382
C10	C12	1.382609
C11	H28	1.082245
C11	C13	1.389497
C12	H29	1.082872
C13	H30	1.082527
C14	C16	1.389765
C14	C17	1.390003
C16	C19	1.386874
C16	H32	1.082846
C17	C20	1.388083
C17	H33	1.081679
C18	C22	1.510831
C18	H35	1.088636
C18	H34	1.091635
C19	C21	1.389101
C19	H36	1.082273
C20	C21	1.387947
C20	H37	1.082820
C21	H38	1.081576
C22	H40	1.090635
C22	H41	1.088938
C22	H39	1.090396

Solvation input


CPCM Dielectric	-0.03874954Eh
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	-1015.01655467	Eh
Nuclear Repulsion	1844.67480621	Eh
Electronic Energy	-2859.69136088	Eh
One Electron Energy	-5048.74969007	Eh
Two Electron Energy	2189.05832919	Eh
Potential Energy	-2025.64953257	Eh
Kinetic Energy	1010.63297790	Eh
Virial Ratio	2.00433746
Dispersion correction	-0.022758133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22437	0.60307	-1.62130
y	11.04830	-10.20658	0.84172
z	-1.58908	1.88989	0.30081
μ [Debye]			4.70583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01655467	Eh
Final Single Point Energy	-1015.0393128
CPCM Dielectric	-0.03874954	Eh
Nuclear Repulsion	1844.67480621	Eh
Dispersion correction	-0.022758133	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License