Fenoxycarb_CONF7_water

Title:	Fenoxycarb_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351156
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_CONF7_water
O	-3.274043	-1.884040	0.329874
O	2.240823	-1.942316	0.327804
O	-0.893102	1.914499	-0.834403
O	-2.786053	2.432437	0.279532
N	-2.706235	0.691827	-1.176334
C	-4.020504	-0.678779	0.449355
C	-3.999371	0.147211	-0.824394
C	-1.912278	-1.823570	0.351778
C	0.865341	-1.866736	0.328177
C	-1.192894	-1.033302	1.245473
C	-1.229229	-2.639345	-0.542475
C	0.192184	-1.057156	1.232267
C	0.157622	-2.660166	-0.557510
C	2.968069	-0.801984	0.113599
C	-2.173158	1.727831	-0.504367
C	4.257316	-0.780737	0.632541
C	2.481886	0.278549	-0.612511
C	-0.200192	3.031071	-0.256871
C	5.059267	0.331199	0.426153
C	3.295385	1.387865	-0.803969
C	4.582344	1.424149	-0.286540
C	0.279777	2.765302	1.151097
H	-5.047759	-0.988175	0.642963
H	-3.697260	-0.086482	1.308436
H	-4.337530	-0.461192	-1.662369
H	-4.722261	0.956628	-0.717652
H	-1.694803	-0.397445	1.963038
H	-1.784129	-3.255429	-1.238683
H	0.741815	-0.444798	1.936248
H	0.682047	-3.292170	-1.262877
H	-2.081580	0.104662	-1.708212
H	4.626277	-1.629494	1.194543
H	1.481963	0.268687	-1.026436
H	-0.825204	3.924199	-0.299893
H	0.648151	3.193060	-0.920319
H	6.060966	0.343989	0.835482
H	2.911972	2.229410	-1.366798
H	5.208317	2.293175	-0.437781
H	0.937136	1.897187	1.194151
H	0.852842	3.627768	1.493634
H	-0.541420	2.614980	1.850533

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	C6	1.422721
O1	C8	1.363283
O2	C9	1.377557
O2	C14	1.369353
O3	C15	1.335033
O3	C18	1.435410
O4	C15	1.219265
N5	H31	1.008886
N5	C15	1.344996
N5	C7	1.446606
C6	H24	1.092393
C6	H23	1.090166
C6	C7	1.518270
C7	H26	1.090468
C7	H25	1.089361
C8	C11	1.389868
C8	C10	1.393100
C9	C13	1.383777
C9	C12	1.387782
C10	H27	1.082186
C10	C12	1.385346
C11	C13	1.387089
C11	H28	1.082672
C12	H29	1.082897
C13	H30	1.082586
C14	C17	1.389662
C14	C16	1.389932
C16	C19	1.386407
C16	H32	1.082759
C17	H33	1.082256
C17	C20	1.388891
C18	H34	1.090948
C18	C22	1.511085
C18	H35	1.089077
C19	C21	1.389218
C19	H36	1.082181
C20	C21	1.387556
C20	H37	1.082580
C21	H38	1.081629
C22	H39	1.089770
C22	H40	1.090680
C22	H41	1.089115

Solvation input


CPCM Dielectric	-0.03563314Eh
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	-1015.01750759	Eh
Nuclear Repulsion	1841.14898707	Eh
Electronic Energy	-2856.16649466	Eh
One Electron Energy	-5040.12545981	Eh
Two Electron Energy	2183.95896515	Eh
Potential Energy	-2025.64653363	Eh
Kinetic Energy	1010.62902604	Eh
Virial Ratio	2.00434233
Dispersion correction	-0.023294984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57916	0.75072	0.17156
y	10.11772	-9.84088	0.27684
z	1.33787	-2.07077	-0.73290
μ [Debye]			2.03854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01750759	Eh
Final Single Point Energy	-1015.04080257
CPCM Dielectric	-0.03563314	Eh
Nuclear Repulsion	1841.14898707	Eh
Dispersion correction	-0.023294984	Eh

Report data

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