Fenoxycarb_CONF46_water

Title:	Fenoxycarb_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351169
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_CONF46_water
O	-3.021533	-1.511501	0.977414
O	2.210145	-1.583040	-0.760896
O	-1.627516	1.892354	-1.173407
O	-2.303071	1.661832	0.967483
N	-3.585609	0.951026	-0.774605
C	-4.158384	-1.295821	0.155465
C	-4.520812	0.170932	0.004152
C	-1.763150	-1.505586	0.473571
C	0.909130	-1.515384	-0.315925
C	-0.741222	-1.612294	1.418721
C	-1.430569	-1.420327	-0.873543
C	0.584852	-1.628377	1.030720
C	-0.095229	-1.409352	-1.259557
C	3.174282	-0.791118	-0.198299
C	-2.487113	1.507333	-0.226911
C	4.482022	-1.252488	-0.294749
C	2.902759	0.432195	0.402420
C	-0.382337	2.469988	-0.760648
C	5.519504	-0.485273	0.212114
C	3.952125	1.184623	0.913209
C	5.261452	0.733893	0.825150
C	-0.495566	3.954970	-0.509194
H	-4.052167	-1.776870	-0.820335
H	-4.984352	-1.793590	0.665113
H	-5.492150	0.214010	-0.488806
H	-4.650378	0.631114	0.982276
H	-0.992975	-1.692922	2.468682
H	-2.183139	-1.348338	-1.645765
H	1.358496	-1.727905	1.781807
H	0.154098	-1.329150	-2.309882
H	-3.543316	0.740247	-1.761457
H	4.682957	-2.205516	-0.767579
H	1.890619	0.807943	0.473061
H	0.299706	2.272294	-1.586215
H	0.001496	1.948278	0.116751
H	6.535180	-0.850145	0.132673
H	3.736140	2.136105	1.381245
H	6.072103	1.327065	1.226155
H	-0.844643	4.483798	-1.396207
H	-1.167744	4.181568	0.317669
H	0.488968	4.348801	-0.254673

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	1.355515
O1	C6	1.419348
O2	C9	1.376669
O2	C14	1.368655
O3	C18	1.433353
O3	C15	1.335291
O4	C15	1.218326
N5	H31	1.009997
N5	C15	1.347642
N5	C7	1.445550
C6	H23	1.093104
C6	C7	1.518425
C6	H24	1.090751
C7	H25	1.090120
C7	H26	1.088706
C8	C10	1.396077
C8	C11	1.390178
C9	C13	1.382180
C9	C12	1.389740
C10	H27	1.082727
C10	C12	1.381765
C11	H28	1.080681
C11	C13	1.390058
C12	H29	1.082849
C13	H30	1.082487
C14	C16	1.390089
C14	C17	1.389634
C16	C19	1.386325
C16	H32	1.082684
C17	H33	1.081945
C17	C20	1.388604
C18	H34	1.088957
C18	H35	1.090568
C18	C22	1.510371
C19	C21	1.388802
C19	H36	1.082146
C20	C21	1.387533
C20	H37	1.082139
C21	H38	1.081579
C22	H40	1.089437
C22	H39	1.090094
C22	H41	1.090500

Solvation input


CPCM Dielectric	-0.04380656Eh
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	-1015.01740858	Eh
Nuclear Repulsion	1815.64436448	Eh
Electronic Energy	-2830.66177306	Eh
One Electron Energy	-4990.16197130	Eh
Two Electron Energy	2159.50019825	Eh
Potential Energy	-2025.65152310	Eh
Kinetic Energy	1010.63411452	Eh
Virial Ratio	2.00433717
Dispersion correction	-0.021258779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60603	1.69330	-0.91273
y	9.64574	-9.61025	0.03549
z	-1.38550	-0.14647	-1.53197
μ [Debye]			4.53358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01740858	Eh
Final Single Point Energy	-1015.03866736
CPCM Dielectric	-0.04380656	Eh
Nuclear Repulsion	1815.64436448	Eh
Dispersion correction	-0.021258779	Eh

Report data

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