Fenoxycarb_CONF225_water

Title:	Fenoxycarb_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351240
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_CONF225_water
O	-3.128964	-1.576020	0.674673
O	2.271883	-1.901141	-0.380734
O	-1.403753	2.062615	-0.546185
O	-2.626658	1.571456	1.281701
N	-3.302079	0.961936	-0.807069
C	-4.138024	-1.315606	-0.289014
C	-4.435319	0.167872	-0.396770
C	-1.817429	-1.606512	0.325925
C	0.923177	-1.753755	-0.135661
C	-0.910336	-1.398431	1.365854
C	-1.335437	-1.874121	-0.951139
C	0.451576	-1.480242	1.141663
C	0.034117	-1.939237	-1.177121
C	3.108625	-0.850964	-0.112555
C	-2.453840	1.520123	0.075733
C	2.686384	0.472326	-0.142639
C	4.434269	-1.163691	0.162507
C	-0.436379	2.750046	0.260437
C	3.601638	1.482163	0.121295
C	5.338349	-0.143056	0.414637
C	4.927274	1.183508	0.403679
C	0.492600	3.488745	-0.669201
H	-3.894519	-1.735426	-1.266551
H	-5.035800	-1.827582	0.060263
H	-5.237197	0.296791	-1.124634
H	-4.810825	0.547786	0.551686
H	-1.279297	-1.187434	2.361391
H	-1.998167	-2.039772	-1.788544
H	1.140077	-1.330839	1.964042
H	0.400887	-2.149880	-2.173502
H	-2.987518	0.862227	-1.761474
H	1.658754	0.721852	-0.373080
H	4.752608	-2.198362	0.179271
H	0.110986	2.026362	0.870575
H	-0.934742	3.450678	0.933275
H	3.268983	2.512012	0.100788
H	6.369439	-0.390941	0.630140
H	5.633916	1.975824	0.610105
H	1.252602	4.000878	-0.079484
H	1.002649	2.816090	-1.359245
H	-0.040582	4.242293	-1.249767

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	1.357453
O1	C6	1.419405
O2	C14	1.369280
O2	C9	1.378692
O3	C15	1.335576
O3	C18	1.434926
O4	C15	1.219369
N5	C15	1.345519
N5	H31	1.009841
N5	C7	1.443300
C6	H24	1.090924
C6	H23	1.091385
C6	C7	1.516807
C7	H25	1.090603
C7	H26	1.088535
C8	C10	1.395553
C8	C11	1.390979
C9	C13	1.381836
C9	C12	1.388803
C10	H27	1.082472
C10	C12	1.382664
C11	C13	1.389599
C11	H28	1.080693
C12	H29	1.082895
C13	H30	1.082435
C14	C16	1.389348
C14	C17	1.389528
C16	H32	1.082308
C16	C19	1.388208
C17	H33	1.082666
C17	C20	1.386588
C18	H35	1.091770
C18	H34	1.093433
C18	C22	1.507616
C19	H36	1.082437
C19	C21	1.387893
C20	H37	1.082144
C20	C21	1.388839
C21	H38	1.081536
C22	H39	1.089793
C22	H40	1.090310
C22	H41	1.090493

Solvation input


CPCM Dielectric	-0.04417142Eh
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	-1015.01868350	Eh
Nuclear Repulsion	1822.46754253	Eh
Electronic Energy	-2837.48622603	Eh
One Electron Energy	-5003.57137492	Eh
Two Electron Energy	2166.08514889	Eh
Potential Energy	-2025.64745692	Eh
Kinetic Energy	1010.62877342	Eh
Virial Ratio	2.00434374
Dispersion correction	-0.021667173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72038	0.15929	-0.56109
y	10.11721	-9.72052	0.39669
z	-3.13955	1.24808	-1.89147
μ [Debye]			5.11516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0186835	Eh
Final Single Point Energy	-1015.04035067
CPCM Dielectric	-0.04417142	Eh
Nuclear Repulsion	1822.46754253	Eh
Dispersion correction	-0.021667173	Eh

Report data

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