Fenoxycarb_CONF223_water

Title:	Fenoxycarb_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351241
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_CONF223_water
O	-2.188236	-0.916265	-0.107268
O	3.047530	-2.567720	-0.533778
O	-4.285363	3.049477	-0.814872
O	-4.187843	2.653779	1.405832
N	-4.380838	0.959963	-0.098128
C	-2.746937	-0.458974	1.113159
C	-4.195580	-0.111668	0.852754
C	-0.889213	-1.288624	-0.134605
C	1.758216	-2.102548	-0.386678
C	-0.045646	-1.279818	0.973331
C	-0.394437	-1.711661	-1.367531
C	1.274247	-1.692756	0.844106
C	0.924810	-2.108251	-1.495239
C	4.097460	-1.760680	-0.187753
C	-4.264859	2.252224	0.257352
C	5.293218	-2.401287	0.115686
C	4.017042	-0.373104	-0.169766
C	-4.172685	4.464278	-0.608938
C	6.410541	-1.647806	0.440959
C	5.143719	0.366551	0.165243
C	6.342073	-0.260937	0.474466
C	-2.742090	4.903661	-0.404161
H	-2.699171	-1.238174	1.881365
H	-2.201684	0.415179	1.484442
H	-4.725635	-0.988352	0.481163
H	-4.662587	0.151401	1.800549
H	-0.393570	-0.964916	1.947482
H	-1.047250	-1.721864	-2.231147
H	1.916837	-1.690814	1.715694
H	1.301225	-2.429769	-2.457894
H	-4.304029	0.731198	-1.077925
H	5.345477	-3.482538	0.096386
H	3.095062	0.137376	-0.415741
H	-4.809765	4.780818	0.218003
H	-4.576463	4.903159	-1.519887
H	7.338056	-2.152380	0.678137
H	5.077454	1.446661	0.178909
H	7.214053	0.323496	0.735099
H	-2.109526	4.594211	-1.236378
H	-2.709063	5.992295	-0.350951
H	-2.316005	4.514104	0.519479

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	1.351614
O1	C6	1.417993
O2	C14	1.368722
O2	C9	1.378533
O3	C15	1.336300
O3	C18	1.434143
O4	C15	1.219092
N5	C15	1.345272
N5	C7	1.444607
N5	H31	1.009076
C6	C7	1.512283
C6	H23	1.095251
C6	H24	1.095123
C7	H26	1.088860
C7	H25	1.089777
C8	C10	1.392553
C8	C11	1.394227
C9	C13	1.386905
C9	C12	1.384552
C10	H27	1.081288
C10	C12	1.389005
C11	C13	1.383476
C11	H28	1.082636
C12	H29	1.082863
C13	H30	1.082482
C14	C16	1.390068
C14	C17	1.390021
C16	H32	1.082685
C16	C19	1.386343
C17	H33	1.082193
C17	C20	1.388784
C18	C22	1.510494
C18	H35	1.088798
C18	H34	1.090825
C19	C21	1.388962
C19	H36	1.082189
C20	H37	1.082227
C20	C21	1.387592
C21	H38	1.081592
C22	H40	1.090434
C22	H41	1.089226
C22	H39	1.090175

Solvation input


CPCM Dielectric	-0.03552929Eh
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	-1015.02148370	Eh
Nuclear Repulsion	1658.62445041	Eh
Electronic Energy	-2673.64593412	Eh
One Electron Energy	-4675.46633060	Eh
Two Electron Energy	2001.82039649	Eh
Potential Energy	-2025.64295579	Eh
Kinetic Energy	1010.62147208	Eh
Virial Ratio	2.00435377
Dispersion correction	-0.016030337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16120	4.90368	-0.25752
y	12.54836	-12.36326	0.18510
z	1.93301	-2.32151	-0.38850
μ [Debye]			1.27474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0214837	Eh
Final Single Point Energy	-1015.03751404
CPCM Dielectric	-0.03552929	Eh
Nuclear Repulsion	1658.62445041	Eh
Dispersion correction	-0.016030337	Eh

Report data

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