Fenoxycarb_CONF17_water

Title:	Fenoxycarb_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351261
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_CONF17_water
O	-3.256789	-1.936159	0.172971
O	2.246180	-2.031188	0.555091
O	-0.887155	1.943480	-0.121651
O	-2.638813	1.952357	-1.542268
N	-2.795466	1.028290	0.526985
C	-3.978899	-0.917581	-0.508172
C	-4.062997	0.369305	0.293873
C	-1.896408	-1.895510	0.206758
C	0.877428	-1.943953	0.428858
C	-1.288496	-2.394379	1.353986
C	-1.099548	-1.437065	-0.840208
C	0.092760	-2.416403	1.466989
C	0.282063	-1.459164	-0.726717
C	3.015671	-0.912779	0.378801
C	-2.142862	1.659588	-0.467460
C	4.334265	-1.125279	-0.006467
C	2.548623	0.376055	0.608984
C	-0.096409	2.734407	-1.021726
C	5.185625	-0.042764	-0.165075
C	3.412412	1.450183	0.437131
C	4.729780	1.251428	0.049224
C	-0.340530	4.212620	-0.834850
H	-3.580599	-0.736294	-1.508728
H	-4.988482	-1.309918	-0.633823
H	-4.741415	1.048867	-0.223495
H	-4.509155	0.167074	1.267237
H	-1.898932	-2.759726	2.169796
H	-1.532922	-1.059828	-1.756806
H	0.553990	-2.800381	2.367656
H	0.885678	-1.099450	-1.550641
H	-2.248390	0.707500	1.312442
H	4.689753	-2.133295	-0.178154
H	1.527352	0.555541	0.919572
H	-0.271786	2.426341	-2.052450
H	0.933608	2.483560	-0.774328
H	6.210496	-0.216242	-0.465915
H	3.044716	2.452591	0.614894
H	5.394106	2.094388	-0.084378
H	-0.136713	4.521799	0.190292
H	0.330629	4.770142	-1.489018
H	-1.361557	4.497404	-1.087461

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	1.361407
O1	C6	1.422287
O2	C14	1.368953
O2	C9	1.377326
O3	C15	1.333034
O3	C18	1.435611
O4	C15	1.219382
N5	C7	1.447493
N5	C15	1.346607
N5	H31	1.009525
C6	C7	1.518692
C6	H23	1.092072
C6	H24	1.090401
C7	H25	1.090745
C7	H26	1.089675
C8	C10	1.390884
C8	C11	1.393304
C9	C12	1.384424
C9	C13	1.387384
C10	H27	1.082431
C10	C12	1.386046
C11	H28	1.081791
C11	C13	1.386441
C12	H29	1.082300
C13	H30	1.082865
C14	C16	1.390064
C14	C17	1.390040
C16	C19	1.386293
C16	H32	1.082564
C17	H33	1.082439
C17	C20	1.389034
C18	H35	1.088607
C18	C22	1.509845
C18	H34	1.089979
C19	C21	1.388759
C19	H36	1.082109
C20	C21	1.387600
C20	H37	1.082415
C21	H38	1.081554
C22	H39	1.089977
C22	H41	1.089684
C22	H40	1.090514

Solvation input


CPCM Dielectric	-0.03527345Eh
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	-1015.01754024	Eh
Nuclear Repulsion	1816.00521624	Eh
Electronic Energy	-2831.02275648	Eh
One Electron Energy	-4989.90051380	Eh
Two Electron Energy	2158.87775732	Eh
Potential Energy	-2025.63963352	Eh
Kinetic Energy	1010.62209328	Eh
Virial Ratio	2.00434925
Dispersion correction	-0.021465464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76757	1.81050	0.04293
y	12.94808	-12.28676	0.66133
z	-2.62933	3.27724	0.64791
μ [Debye]			2.35577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01754024	Eh
Final Single Point Energy	-1015.03900571
CPCM Dielectric	-0.03527345	Eh
Nuclear Repulsion	1816.00521624	Eh
Dispersion correction	-0.021465464	Eh

Report data

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