Fenoxycarb_CONF171_water

Title:	Fenoxycarb_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351260
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_CONF171_water
O	-3.175617	-1.577967	0.428301
O	2.302866	-2.054718	0.044340
O	-1.148204	2.092179	-0.747963
O	-2.291881	1.519043	1.111200
N	-3.135287	1.159278	-0.973817
C	-4.048917	-1.136148	-0.599047
C	-4.275084	0.363592	-0.580838
C	-1.837491	-1.659355	0.244946
C	0.931643	-1.907609	0.111605
C	-1.167574	-1.404028	-0.949448
C	-1.104136	-2.050416	1.365202
C	0.214066	-1.526560	-1.008890
C	0.273205	-2.170300	1.301762
C	3.069053	-0.920557	0.005063
C	-2.198410	1.576644	-0.103077
C	4.364047	-1.060570	-0.481075
C	2.611999	0.316486	0.442904
C	-0.125978	2.740609	0.021184
C	5.198391	0.045539	-0.532236
C	3.458311	1.416032	0.379101
C	4.750998	1.291038	-0.108802
C	-0.498839	4.159240	0.381458
H	-3.722161	-1.475279	-1.585611
H	-5.005355	-1.621502	-0.398906
H	-5.090700	0.577136	-1.272343
H	-4.614774	0.680661	0.404350
H	-1.689770	-1.106484	-1.847536
H	-1.619125	-2.256048	2.295135
H	0.724088	-1.321313	-1.941952
H	0.830190	-2.469463	2.180499
H	-2.886382	1.145864	-1.952137
H	4.713017	-2.028740	-0.817370
H	1.610911	0.435031	0.835291
H	0.749554	2.729184	-0.626445
H	0.111970	2.155754	0.910679
H	6.204407	-0.068907	-0.914160
H	3.094174	2.377754	0.717927
H	5.403373	2.152370	-0.158458
H	0.343962	4.631382	0.888214
H	-0.723932	4.749947	-0.507199
H	-1.355728	4.202333	1.053591

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	1.353080
O1	C6	1.418908
O2	C14	1.369272
O2	C9	1.380731
O3	C18	1.434223
O3	C15	1.335884
O4	C15	1.219231
N5	C15	1.345407
N5	H31	1.009576
N5	C7	1.444537
C6	H24	1.091054
C6	H23	1.093201
C6	C7	1.516807
C7	H25	1.090417
C7	H26	1.089274
C8	C11	1.394888
C8	C10	1.393039
C9	C13	1.385287
C9	C12	1.384061
C10	H27	1.080640
C10	C12	1.388336
C11	H28	1.082716
C11	C13	1.384003
C12	H29	1.082984
C13	H30	1.082548
C14	C16	1.390303
C14	C17	1.389561
C16	C19	1.386443
C16	H32	1.082695
C17	H33	1.081757
C17	C20	1.388998
C18	H34	1.089087
C18	H35	1.090814
C18	C22	1.510409
C19	C21	1.389505
C19	H36	1.082142
C20	C21	1.387340
C20	H37	1.082732
C21	H38	1.081643
C22	H41	1.089898
C22	H40	1.090556
C22	H39	1.090886

Solvation input


CPCM Dielectric	-0.04484152Eh
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	-1015.01799541	Eh
Nuclear Repulsion	1822.04723057	Eh
Electronic Energy	-2837.06522599	Eh
One Electron Energy	-5002.95088005	Eh
Two Electron Energy	2165.88565407	Eh
Potential Energy	-2025.64592318	Eh
Kinetic Energy	1010.62792777	Eh
Virial Ratio	2.00434390
Dispersion correction	-0.021361497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.80049	2.03359	-0.76691
y	12.28450	-11.53765	0.74685
z	-2.30208	0.20041	-2.10166
μ [Debye]			5.99505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01799541	Eh
Final Single Point Energy	-1015.03935691
CPCM Dielectric	-0.04484152	Eh
Nuclear Repulsion	1822.04723057	Eh
Dispersion correction	-0.021361497	Eh

Report data

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