Fenoxycarb_CONF75_water

Title:	Fenoxycarb_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351155
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_CONF75_water
O	-3.200300	-1.727541	-0.216463
O	2.093257	-0.832049	-1.490476
O	-1.245776	1.858081	0.499392
O	-3.337919	1.740029	-0.320217
N	-2.726116	0.582501	1.544017
C	-3.648529	-1.684259	1.132217
C	-3.894357	-0.265163	1.614672
C	-1.873880	-1.535430	-0.472740
C	0.791214	-1.065603	-1.115361
C	-1.542551	-0.785223	-1.596015
C	-0.856803	-2.088258	0.300591
C	-0.214384	-0.541536	-1.910933
C	0.470499	-1.857689	-0.022462
C	3.026282	-0.465940	-0.557432
C	-2.503565	1.409927	0.504567
C	2.711519	0.229833	0.604363
C	4.346249	-0.784206	-0.851756
C	-0.907222	2.843559	-0.487842
C	3.732820	0.604655	1.466529
C	5.355205	-0.397075	0.016973
C	5.055688	0.296438	1.181691
C	0.579015	3.082449	-0.423850
H	-4.591711	-2.231166	1.161230
H	-2.960238	-2.201354	1.804516
H	-4.699655	0.196427	1.046980
H	-4.234053	-0.323195	2.650334
H	-2.325928	-0.368421	-2.215263
H	-1.076113	-2.709486	1.158397
H	0.033753	0.063634	-2.773479
H	1.246499	-2.301788	0.587797
H	-1.923769	0.300202	2.089103
H	1.688153	0.487977	0.843271
H	4.579552	-1.326619	-1.758980
H	-1.456001	3.764729	-0.282177
H	-1.190835	2.495202	-1.481957
H	3.484570	1.147981	2.368670
H	6.381312	-0.646479	-0.218770
H	5.844352	0.592828	1.859836
H	1.141690	2.197974	-0.719611
H	0.836445	3.883454	-1.116797
H	0.902476	3.387008	0.571192

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	1.421872
O1	C8	1.364542
O2	C14	1.369358
O2	C9	1.374982
O3	C15	1.335254
O3	C18	1.435415
O4	C15	1.218763
N5	C7	1.445100
N5	C15	1.347078
N5	H31	1.010234
C6	C7	1.518890
C6	H24	1.092299
C6	H23	1.090661
C7	H25	1.088046
C7	H26	1.091493
C8	C10	1.390804
C8	C11	1.392158
C9	C12	1.385211
C9	C13	1.387331
C10	C12	1.386573
C10	H27	1.082068
C11	H28	1.081597
C11	C13	1.385372
C12	H29	1.082492
C13	H30	1.082504
C14	C16	1.390303
C14	C17	1.389328
C16	H32	1.082124
C16	C19	1.388120
C17	H33	1.082450
C17	C20	1.386561
C18	H35	1.090896
C18	H34	1.091792
C18	C22	1.506673
C19	C21	1.387844
C19	H36	1.081984
C20	H37	1.081976
C20	C21	1.388250
C21	H38	1.081535
C22	H41	1.089721
C22	H40	1.089979
C22	H39	1.089208

Solvation input


CPCM Dielectric	-0.04138227Eh
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	-1015.01756387	Eh
Nuclear Repulsion	1839.64448204	Eh
Electronic Energy	-2854.66204592	Eh
One Electron Energy	-5037.70390613	Eh
Two Electron Energy	2183.04186022	Eh
Potential Energy	-2025.65401014	Eh
Kinetic Energy	1010.63644626	Eh
Virial Ratio	2.00433501
Dispersion correction	-0.022600536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47111	-0.67293	0.79818
y	6.31864	-6.76310	-0.44446
z	5.48897	-3.27821	2.21076
μ [Debye]			6.08022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01756387	Eh
Final Single Point Energy	-1015.04016441
CPCM Dielectric	-0.04138227	Eh
Nuclear Repulsion	1839.64448204	Eh
Dispersion correction	-0.022600536	Eh

Report data

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