Fenoxycarb_CONF313_water

Title:	Fenoxycarb_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351196
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_CONF313_water
O	-1.514178	-0.602146	-0.472721
O	3.979150	-0.207446	-0.389025
O	-5.954487	2.380314	1.306216
O	-5.034578	2.197177	-0.748727
N	-4.680943	0.633328	0.862288
C	-2.323912	0.257119	0.310418
C	-3.763336	-0.181936	0.106040
C	-0.168775	-0.475081	-0.395732
C	2.612807	-0.364665	-0.374221
C	0.581318	-1.350710	-1.181542
C	0.487699	0.456449	0.400624
C	1.962484	-1.294262	-1.178912
C	1.877233	0.499337	0.415097
C	4.805387	-1.297826	-0.340865
C	-5.202591	1.774930	0.382451
C	4.490664	-2.456924	0.358782
C	6.027711	-1.173973	-0.989233
C	-6.628116	3.594922	0.947652
C	5.412438	-3.494701	0.396765
C	6.941667	-2.215332	-0.933417
C	6.638135	-3.382662	-0.245315
C	-5.727765	4.805374	1.024910
H	-2.061196	0.181377	1.371385
H	-2.194132	1.300390	0.001744
H	-4.027736	-0.144714	-0.950370
H	-3.883210	-1.215431	0.431695
H	0.075529	-2.074901	-1.807911
H	-0.054715	1.155954	1.021536
H	2.521226	-1.973434	-1.810281
H	2.381602	1.225816	1.039464
H	-4.824799	0.406666	1.834126
H	3.545342	-2.558485	0.876065
H	6.261247	-0.265579	-1.529820
H	-7.435197	3.678534	1.673504
H	-7.082093	3.498870	-0.039445
H	5.166431	-4.396928	0.941535
H	7.892893	-2.112817	-1.438978
H	7.350342	-4.195898	-0.208188
H	-5.273726	4.900888	2.011391
H	-4.936148	4.782778	0.277454
H	-6.324890	5.700650	0.848224

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	1.416796
O1	C8	1.353581
O2	C9	1.375438
O2	C14	1.368910
O3	C15	1.336106
O3	C18	1.434440
O4	C15	1.219051
N5	C15	1.343732
N5	H31	1.008236
N5	C7	1.441724
C6	H23	1.095631
C6	H24	1.095690
C6	C7	1.518710
C7	H25	1.089631
C7	H26	1.090199
C8	C10	1.395300
C8	C11	1.390284
C9	C13	1.382241
C9	C12	1.390898
C10	C12	1.382322
C10	H27	1.082873
C11	H28	1.081227
C11	C13	1.390271
C12	H29	1.082633
C13	H30	1.082587
C14	C17	1.389171
C14	C16	1.389987
C16	H32	1.082372
C16	C19	1.388557
C17	H33	1.082568
C17	C20	1.386672
C18	C22	1.510561
C18	H34	1.088684
C18	H35	1.090725
C19	H36	1.082270
C19	C21	1.388219
C20	C21	1.388624
C20	H37	1.082096
C21	H38	1.081652
C22	H39	1.090146
C22	H41	1.090548
C22	H40	1.088971

Solvation input


CPCM Dielectric	-0.03805565Eh
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	-1015.01986329	Eh
Nuclear Repulsion	1613.38964361	Eh
Electronic Energy	-2628.40950690	Eh
One Electron Energy	-4585.02697147	Eh
Two Electron Energy	1956.61746457	Eh
Potential Energy	-2025.63313751	Eh
Kinetic Energy	1010.61327422	Eh
Virial Ratio	2.00436031
Dispersion correction	-0.015522152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.34791	11.70192	-0.64599
y	7.37933	-7.86018	-0.48085
z	4.48707	-2.64981	1.83726
μ [Debye]			5.09885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01986329	Eh
Final Single Point Energy	-1015.03538544
CPCM Dielectric	-0.03805565	Eh
Nuclear Repulsion	1613.38964361	Eh
Dispersion correction	-0.015522152	Eh

Report data

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