Fenoxycarb_CONF220_water

Title:	Fenoxycarb_CONF220_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351242
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_CONF220_water
O	-1.988476	-0.707436	-0.081704
O	3.144573	-2.626685	-0.610467
O	-4.683686	3.012383	-0.734057
O	-4.473438	2.683336	1.490542
N	-4.342200	0.962127	0.011755
C	-2.519109	-0.273570	1.159900
C	-4.004077	-0.058927	0.973937
C	-0.705808	-1.130472	-0.137779
C	1.890551	-2.080602	-0.441922
C	0.167563	-1.139970	0.946504
C	-0.262123	-1.590170	-1.376979
C	1.460634	-1.623228	0.792255
C	1.031687	-2.055123	-1.530609
C	4.248269	-1.891505	-0.269044
C	-4.487263	2.254662	0.349538
C	5.381289	-2.607366	0.098758
C	4.276009	-0.502681	-0.318342
C	-4.944995	4.410253	-0.548139
C	6.546760	-1.927179	0.417727
C	5.448863	0.163632	0.011081
C	6.587362	-0.539464	0.379676
C	-3.686147	5.219839	-0.344587
H	-2.372242	-1.031052	1.936863
H	-2.028786	0.649292	1.487948
H	-4.470177	-0.992423	0.658646
H	-4.437772	0.191474	1.940525
H	-0.136942	-0.787272	1.922233
H	-0.936821	-1.580405	-2.223625
H	2.124560	-1.640375	1.647662
H	1.367136	-2.409636	-2.496809
H	-4.281347	0.727347	-0.967363
H	5.347894	-3.689044	0.132651
H	3.401037	0.062192	-0.613121
H	-5.649410	4.559026	0.271308
H	-5.443661	4.715332	-1.466490
H	7.426101	-2.489202	0.704134
H	5.468428	1.244867	-0.029161
H	7.496308	-0.011891	0.635702
H	-3.948741	6.277991	-0.314301
H	-3.182601	4.977259	0.590269
H	-2.983543	5.076824	-1.165683

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	1.351792
O1	C6	1.418235
O2	C9	1.378109
O2	C14	1.369381
O3	C15	1.336750
O3	C18	1.434186
O4	C15	1.218951
N5	C15	1.343796
N5	C7	1.443147
N5	H31	1.008710
C6	C7	1.511881
C6	H23	1.094998
C6	H24	1.095311
C7	H26	1.088616
C7	H25	1.089987
C8	C11	1.394201
C8	C10	1.392313
C9	C12	1.384634
C9	C13	1.386916
C10	C12	1.389015
C10	H27	1.081280
C11	C13	1.383376
C11	H28	1.082646
C12	H29	1.082965
C13	H30	1.082473
C14	C16	1.389773
C14	C17	1.389976
C16	C19	1.386621
C16	H32	1.082724
C17	C20	1.388553
C17	H33	1.082383
C18	C22	1.510484
C18	H35	1.088627
C18	H34	1.090792
C19	H36	1.082192
C19	C21	1.388830
C20	C21	1.387943
C20	H37	1.082160
C21	H38	1.081696
C22	H39	1.090669
C22	H40	1.089201
C22	H41	1.090094

Solvation input


CPCM Dielectric	-0.03568531Eh
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	-1015.02083134	Eh
Nuclear Repulsion	1641.95756328	Eh
Electronic Energy	-2656.97839462	Eh
One Electron Energy	-4642.14697144	Eh
Two Electron Energy	1985.16857682	Eh
Potential Energy	-2025.64346746	Eh
Kinetic Energy	1010.62263613	Eh
Virial Ratio	2.00435197
Dispersion correction	-0.015823070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.00679	6.76926	-0.23753
y	12.99274	-12.83969	0.15305
z	2.14346	-2.50113	-0.35767
μ [Debye]			1.15861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02083134	Eh
Final Single Point Energy	-1015.03665441
CPCM Dielectric	-0.03568531	Eh
Nuclear Repulsion	1641.95756328	Eh
Dispersion correction	-0.015823070	Eh

Report data

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