Fenoxycarb_CONF14_water

Title:	Fenoxycarb_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351268
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_CONF14_water
O	-3.073989	-1.607451	0.853228
O	2.159746	-1.642111	-0.880747
O	-1.616554	2.159651	-0.404977
O	-2.334588	1.435263	1.604592
N	-3.595948	1.187588	-0.276355
C	-4.201691	-1.207041	0.087457
C	-4.556956	0.258119	0.272871
C	-1.816232	-1.569235	0.352818
C	0.851354	-1.589250	-0.444759
C	-1.464108	-1.148258	-0.925482
C	-0.815895	-2.007820	1.224024
C	-0.128859	-1.149132	-1.313198
C	0.507914	-2.023976	0.828418
C	3.067911	-0.743099	-0.393141
C	-2.497663	1.569923	0.404801
C	4.387241	-0.927144	-0.797954
C	2.734752	0.314020	0.444372
C	-0.373567	2.594032	0.163225
C	5.366630	-0.047840	-0.365163
C	3.729423	1.186213	0.870108
C	5.046399	1.014166	0.472680
C	0.578192	2.877132	-0.971740
H	-4.081714	-1.453035	-0.970580
H	-5.035544	-1.804119	0.459520
H	-5.513029	0.425044	-0.224170
H	-4.713475	0.478614	1.327933
H	-2.199751	-0.810077	-1.641018
H	-1.084608	-2.343940	2.217533
H	0.136932	-0.813546	-2.307513
H	1.270603	-2.375228	1.512182
H	-3.545014	1.234546	-1.283885
H	4.638813	-1.752773	-1.451939
H	1.716111	0.470365	0.771444
H	0.029698	1.817541	0.814666
H	-0.540047	3.488346	0.767729
H	6.389472	-0.196742	-0.686012
H	3.460360	2.007854	1.521371
H	5.814596	1.697015	0.809965
H	1.532855	3.206574	-0.562256
H	0.763565	1.984107	-1.569731
H	0.207021	3.665628	-1.626858

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	1.354187
O1	C6	1.420720
O2	C9	1.380134
O2	C14	1.367752
O3	C18	1.434070
O3	C15	1.334119
O4	C15	1.218288
N5	C7	1.445371
N5	H31	1.009909
N5	C15	1.347733
C6	C7	1.518975
C6	H23	1.092863
C6	H24	1.090983
C7	H26	1.089161
C7	H25	1.090408
C8	C11	1.397151
C8	C10	1.391138
C9	C13	1.388495
C9	C12	1.381560
C10	H27	1.080522
C10	C12	1.390401
C11	H28	1.082702
C11	C13	1.381751
C12	H29	1.082555
C13	H30	1.082869
C14	C17	1.389217
C14	C16	1.392256
C16	H32	1.082889
C16	C19	1.385527
C17	C20	1.389727
C17	H33	1.081226
C18	H34	1.090842
C18	H35	1.092217
C18	C22	1.508024
C19	H36	1.082276
C19	C21	1.390103
C20	C21	1.386353
C20	H37	1.082420
C21	H38	1.081744
C22	H40	1.090619
C22	H41	1.090263
C22	H39	1.089766

Solvation input


CPCM Dielectric	-0.04453740Eh
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	-1015.01868323	Eh
Nuclear Repulsion	1831.27871992	Eh
Electronic Energy	-2846.29740315	Eh
One Electron Energy	-5021.20999829	Eh
Two Electron Energy	2174.91259514	Eh
Potential Energy	-2025.63906521	Eh
Kinetic Energy	1010.62038197	Eh
Virial Ratio	2.00435208
Dispersion correction	-0.022429010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56823	-0.44810	-1.01633
y	8.38962	-7.94667	0.44295
z	-2.66651	1.00196	-1.66455
μ [Debye]			5.08350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01868323	Eh
Final Single Point Energy	-1015.04111224
CPCM Dielectric	-0.0445374	Eh
Nuclear Repulsion	1831.27871992	Eh
Dispersion correction	-0.022429010	Eh

Report data

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