Fenoxycarb_CONF204_water

Title:	Fenoxycarb_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351249
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_CONF204_water
O	-1.825647	-0.616316	0.504857
O	3.133652	-2.273689	-1.223497
O	-4.270258	3.347419	1.272547
O	-5.417942	2.286856	-0.355889
N	-4.046584	1.160664	1.069140
C	-2.914041	-0.475965	-0.393853
C	-4.136836	-0.127223	0.423482
C	-0.620020	-0.995559	0.021597
C	1.923078	-1.802834	-0.772207
C	-0.314122	-1.111276	-1.329565
C	0.359320	-1.288873	0.970925
C	0.960930	-1.504870	-1.719699
C	1.620108	-1.698884	0.581180
C	4.302561	-1.873147	-0.632913
C	-4.632625	2.264783	0.576179
C	4.490131	-0.597377	-0.113694
C	5.338115	-2.799000	-0.622127
C	-4.818967	4.615279	0.888696
C	5.723923	-0.261592	0.426997
C	6.568356	-2.444615	-0.088832
C	6.766478	-1.178050	0.444422
C	-4.109802	5.220764	-0.300543
H	-2.715470	0.307413	-1.132956
H	-3.092344	-1.413369	-0.931296
H	-5.003552	-0.138512	-0.233371
H	-4.307577	-0.896186	1.178342
H	-1.044768	-0.897327	-2.097350
H	0.122592	-1.208186	2.024258
H	1.194717	-1.590755	-2.773217
H	2.355862	-1.940314	1.337511
H	-3.366785	1.271679	1.805729
H	3.692104	0.133778	-0.128786
H	5.180611	-3.787956	-1.033715
H	-4.684828	5.243735	1.767575
H	-5.891348	4.526576	0.709149
H	5.867652	0.731097	0.833058
H	7.372873	-3.168418	-0.085090
H	7.724512	-0.907157	0.867252
H	-4.498421	6.225233	-0.471052
H	-3.037704	5.307389	-0.122303
H	-4.264642	4.647527	-1.213662

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	1.353108
O1	C6	1.418443
O2	C14	1.369515
O2	C9	1.375084
O3	C15	1.337288
O3	C18	1.433838
O4	C15	1.219000
N5	C15	1.343701
N5	C7	1.443493
N5	H31	1.008471
C6	C7	1.511584
C6	H23	1.095164
C6	H24	1.095154
C7	H26	1.090995
C7	H25	1.087557
C8	C10	1.390181
C8	C11	1.395121
C9	C12	1.382842
C9	C13	1.390774
C10	C12	1.390280
C10	H27	1.081255
C11	H28	1.082618
C11	C13	1.381882
C12	H29	1.082558
C13	H30	1.082432
C14	C17	1.389134
C14	C16	1.390094
C16	C19	1.388287
C16	H32	1.082434
C17	C20	1.386898
C17	H33	1.082703
C18	H34	1.088751
C18	H35	1.090920
C18	C22	1.511230
C19	C21	1.388207
C19	H36	1.082116
C20	H37	1.082198
C20	C21	1.388452
C21	H38	1.081664
C22	H40	1.090260
C22	H41	1.089203
C22	H39	1.090438

Solvation input


CPCM Dielectric	-0.03506536Eh
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	-1015.02053348	Eh
Nuclear Repulsion	1633.87155855	Eh
Electronic Energy	-2648.89209203	Eh
One Electron Energy	-4625.83502976	Eh
Two Electron Energy	1976.94293773	Eh
Potential Energy	-2025.64249046	Eh
Kinetic Energy	1010.62195698	Eh
Virial Ratio	2.00435235
Dispersion correction	-0.015662184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.96674	8.48357	0.51683
y	11.72726	-11.44033	0.28693
z	0.36464	0.43596	0.80060
μ [Debye]			2.52957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02053348	Eh
Final Single Point Energy	-1015.03619567
CPCM Dielectric	-0.03506536	Eh
Nuclear Repulsion	1633.87155855	Eh
Dispersion correction	-0.015662184	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License