Fenoxycarb_CONF160_water

Title:	Fenoxycarb_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351263
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_CONF160_water
O	-1.935845	-0.512985	0.851375
O	3.014371	-2.703044	-0.196048
O	-3.915592	3.612682	0.059313
O	-5.251692	1.943950	-0.669508
N	-2.987690	1.768457	-0.732315
C	-3.030266	-0.612917	-0.046874
C	-2.955789	0.395901	-1.178908
C	-0.735809	-1.045112	0.511613
C	1.797683	-2.101808	0.038619
C	0.297486	-0.854319	1.431251
C	-0.483220	-1.767643	-0.649759
C	1.553613	-1.383671	1.203272
C	0.785793	-2.285544	-0.883558
C	4.157965	-1.950692	-0.182326
C	-4.140908	2.399344	-0.454095
C	5.338350	-2.629576	0.097113
C	4.178277	-0.591600	-0.472650
C	-5.048525	4.419978	0.407966
C	6.542551	-1.942801	0.088819
C	5.392059	0.083629	-0.467858
C	6.576559	-0.581498	-0.185208
C	-5.642504	4.038082	1.744030
H	-3.125671	-1.624850	-0.450832
H	-3.917673	-0.424486	0.558009
H	-2.049019	0.258321	-1.767115
H	-3.788840	0.210363	-1.856037
H	0.107552	-0.296303	2.339477
H	-1.247945	-1.942686	-1.393483
H	2.336381	-1.237958	1.937237
H	0.973775	-2.844634	-1.791245
H	-2.123946	2.185699	-0.421325
H	5.310393	-3.689221	0.317481
H	3.266773	-0.055626	-0.703275
H	-5.797411	4.386373	-0.384472
H	-4.656002	5.434920	0.444910
H	7.457784	-2.475849	0.311062
H	5.404824	1.142598	-0.690334
H	7.516546	-0.046365	-0.183887
H	-6.429455	4.748798	1.998042
H	-6.086141	3.043333	1.732811
H	-4.894469	4.075945	2.536029

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	1.355981
O1	C6	1.419364
O2	C9	1.377274
O2	C14	1.368952
O3	C15	1.336617
O3	C18	1.434163
O4	C15	1.219683
N5	H31	1.008394
N5	C7	1.443736
N5	C15	1.343628
C6	H24	1.090358
C6	H23	1.093752
C6	C7	1.518144
C7	H25	1.089563
C7	H26	1.089450
C8	C10	1.396365
C8	C11	1.390912
C9	C12	1.389859
C9	C13	1.381337
C10	C12	1.382043
C10	H27	1.082742
C11	C13	1.390423
C11	H28	1.081004
C12	H29	1.082895
C13	H30	1.082504
C14	C16	1.390064
C14	C17	1.389903
C16	C19	1.386300
C16	H32	1.082678
C17	C20	1.388965
C17	H33	1.082264
C18	H35	1.088828
C18	H34	1.090833
C18	C22	1.511199
C19	H36	1.082212
C19	C21	1.389026
C20	C21	1.387561
C20	H37	1.082162
C21	H38	1.081640
C22	H41	1.090070
C22	H39	1.090381
C22	H40	1.089250

Solvation input


CPCM Dielectric	-0.03696444Eh
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	-1015.01949861	Eh
Nuclear Repulsion	1655.24803227	Eh
Electronic Energy	-2670.26753088	Eh
One Electron Energy	-4668.42052062	Eh
Two Electron Energy	1998.15298974	Eh
Potential Energy	-2025.63407247	Eh
Kinetic Energy	1010.61457385	Eh
Virial Ratio	2.00435866
Dispersion correction	-0.016494851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68146	11.36799	0.68653
y	10.45003	-9.65658	0.79345
z	2.07350	-2.17100	-0.09750
μ [Debye]			2.67841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01949861	Eh
Final Single Point Energy	-1015.03599346
CPCM Dielectric	-0.03696444	Eh
Nuclear Repulsion	1655.24803227	Eh
Dispersion correction	-0.016494851	Eh

Report data

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