Fenoxycarb_CONF272_water

Title:	Fenoxycarb_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351214
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_CONF272_water
O	-2.093131	-0.366906	0.668312
O	2.849188	-1.732814	-1.340806
O	-4.308869	2.810277	-0.397678
O	-3.705549	2.159528	1.676947
N	-4.682610	0.717974	0.209986
C	-3.205111	-1.235239	0.539071
C	-4.446064	-0.484135	0.973117
C	-0.896922	-0.764224	0.178056
C	1.633117	-1.395660	-0.788424
C	-0.605289	-2.064613	-0.217556
C	0.088714	0.219199	0.081153
C	0.664567	-2.376376	-0.691245
C	1.345192	-0.090941	-0.402809
C	4.006225	-1.429442	-0.675109
C	-4.179311	1.909767	0.582756
C	4.079338	-1.318662	0.708333
C	5.145649	-1.275974	-1.456431
C	-3.795306	4.129751	-0.170113
C	5.304316	-1.042853	1.301531
C	6.362592	-1.010053	-0.847976
C	6.448739	-0.885130	0.532645
C	-2.301442	4.208443	-0.385758
H	-3.309487	-1.567036	-0.499912
H	-3.090287	-2.125100	1.166683
H	-5.296988	-1.154115	0.851490
H	-4.395618	-0.235263	2.031585
H	-1.341997	-2.853988	-0.156183
H	-0.140383	1.235696	0.377081
H	0.888410	-3.391713	-0.992838
H	2.092873	0.687918	-0.486194
H	-4.941585	0.602356	-0.758937
H	3.200068	-1.447197	1.326119
H	5.076111	-1.367475	-2.533083
H	-4.073372	4.481353	0.824335
H	-4.316158	4.753536	-0.895012
H	5.358604	-0.954814	2.378750
H	7.246270	-0.890892	-1.461151
H	7.398254	-0.669963	1.004020
H	-1.978832	5.242889	-0.262821
H	-1.746026	3.601705	0.329486
H	-2.028601	3.893366	-1.393205

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	1.352453
O1	C6	1.416759
O2	C9	1.377544
O2	C14	1.368913
O3	C15	1.337518
O3	C18	1.434066
O4	C15	1.218230
N5	C15	1.346342
N5	H31	1.009578
N5	C7	1.443395
C6	H23	1.095659
C6	H24	1.094958
C6	C7	1.514106
C7	H26	1.088502
C7	H25	1.089834
C8	C11	1.395704
C8	C10	1.390169
C9	C12	1.381788
C9	C13	1.390644
C10	C12	1.390723
C10	H27	1.081489
C11	H28	1.083201
C11	C13	1.381717
C12	H29	1.082577
C13	H30	1.082867
C14	C16	1.389795
C14	C17	1.390073
C16	C19	1.388714
C16	H32	1.082265
C17	H33	1.082768
C17	C20	1.386319
C18	H34	1.090812
C18	C22	1.511398
C18	H35	1.088978
C19	C21	1.387720
C19	H36	1.082173
C20	H37	1.082160
C20	C21	1.388935
C21	H38	1.081698
C22	H39	1.090536
C22	H41	1.090259
C22	H40	1.090042

Solvation input


CPCM Dielectric	-0.04255913Eh
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	-1015.02059541	Eh
Nuclear Repulsion	1688.74589854	Eh
Electronic Energy	-2703.76649395	Eh
One Electron Energy	-4736.43334577	Eh
Two Electron Energy	2032.66685182	Eh
Potential Energy	-2025.64123863	Eh
Kinetic Energy	1010.62064322	Eh
Virial Ratio	2.00435371
Dispersion correction	-0.016847696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.24574	4.32860	-0.91714
y	7.10893	-7.84422	-0.73529
z	0.53274	-1.52040	-0.98766
μ [Debye]			3.90253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02059541	Eh
Final Single Point Energy	-1015.03744311
CPCM Dielectric	-0.04255913	Eh
Nuclear Repulsion	1688.74589854	Eh
Dispersion correction	-0.016847696	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License