Fenoxycarb_CONF23_water

Title:	Fenoxycarb_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351236
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_CONF23_water
O	-2.771474	-1.966019	0.124249
O	2.132914	0.318444	-0.933977
O	-2.296177	2.401342	0.081481
O	-2.851160	1.026803	1.785793
N	-3.840304	0.862576	-0.258056
C	-3.964037	-1.609631	-0.556340
C	-4.595474	-0.342483	-0.010487
C	-1.583407	-1.391718	-0.202116
C	0.945054	-0.322311	-0.675083
C	-1.296419	-0.786348	-1.420572
C	-0.589286	-1.459114	0.772048
C	-0.033297	-0.258885	-1.651601
C	0.667958	-0.928447	0.543182
C	3.318763	-0.209464	-0.499177
C	-2.976966	1.388317	0.628663
C	4.287981	0.694762	-0.084689
C	3.585316	-1.573378	-0.517937
C	-1.458015	3.196445	0.932651
C	5.534081	0.230030	0.309150
C	4.833104	-2.024203	-0.110195
C	5.811687	-1.130208	0.303587
C	-0.081729	2.604509	1.121151
H	-3.816415	-1.539331	-1.636825
H	-4.657242	-2.434191	-0.387035
H	-5.575998	-0.238174	-0.477242
H	-4.769987	-0.441212	1.059714
H	-2.033446	-0.708651	-2.207478
H	-0.809302	-1.921590	1.725933
H	0.180452	0.217327	-2.600060
H	1.413039	-0.972766	1.327346
H	-3.770274	1.173732	-1.215889
H	4.065933	1.754448	-0.076439
H	2.835879	-2.281655	-0.847379
H	-1.948561	3.369558	1.891532
H	-1.387933	4.156585	0.423324
H	6.287882	0.937924	0.627899
H	5.039941	-3.086258	-0.123324
H	6.782470	-1.490503	0.616353
H	0.520109	3.298270	1.709444
H	-0.108012	1.654866	1.653653
H	0.424462	2.457114	0.167535

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	1.359352
O1	C6	1.418598
O2	C14	1.368932
O2	C9	1.374265
O3	C15	1.337573
O3	C18	1.434989
O4	C15	1.218798
N5	C7	1.443516
N5	H31	1.009538
N5	C15	1.344629
C6	C7	1.517344
C6	H23	1.092786
C6	H24	1.090457
C7	H25	1.090948
C7	H26	1.088822
C8	C11	1.393490
C8	C10	1.390493
C9	C12	1.383756
C9	C13	1.388651
C10	H27	1.080956
C10	C12	1.388189
C11	H28	1.082676
C11	C13	1.383709
C12	H29	1.082608
C13	H30	1.082600
C14	C16	1.388815
C14	C17	1.389843
C16	H32	1.082732
C16	C19	1.387029
C17	C20	1.387974
C17	H33	1.082518
C18	H35	1.089125
C18	H34	1.090897
C18	C22	1.509995
C19	H36	1.082096
C19	C21	1.388288
C20	C21	1.388549
C20	H37	1.082088
C21	H38	1.081691
C22	H40	1.089069
C22	H41	1.089650
C22	H39	1.090689

Solvation input


CPCM Dielectric	-0.04297563Eh
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	-1015.01722494	Eh
Nuclear Repulsion	1807.02500609	Eh
Electronic Energy	-2822.04223103	Eh
One Electron Energy	-4973.37975782	Eh
Two Electron Energy	2151.33752679	Eh
Potential Energy	-2025.65243400	Eh
Kinetic Energy	1010.63520906	Eh
Virial Ratio	2.00433590
Dispersion correction	-0.021574353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42903	0.73070	-0.69833
y	3.84963	-3.67957	0.17006
z	1.45398	-3.03324	-1.57926
μ [Debye]			4.41034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01722494	Eh
Final Single Point Energy	-1015.03879929
CPCM Dielectric	-0.04297563	Eh
Nuclear Repulsion	1807.02500609	Eh
Dispersion correction	-0.021574353	Eh

Report data

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