Fenoxycarb_CONF76_water

Title:	Fenoxycarb_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351154
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_CONF76_water
O	-2.675366	-1.967979	-0.804266
O	2.241876	0.127177	0.562740
O	-2.126818	2.435854	0.024626
O	-3.811957	1.512085	1.213056
N	-3.399419	0.900858	-0.932850
C	-3.870941	-1.447947	-0.238288
C	-4.337400	-0.198260	-0.963324
C	-1.478192	-1.436148	-0.424216
C	1.046982	-0.450730	0.204283
C	-0.514949	-1.275932	-1.416150
C	-1.163465	-1.107514	0.889910
C	0.743187	-0.784205	-1.108719
C	0.098517	-0.621661	1.199369
C	3.428440	-0.360333	0.084547
C	-3.157242	1.600473	0.188766
C	4.454869	0.562559	-0.075070
C	3.643426	-1.708289	-0.177218
C	-1.816545	3.344522	1.090641
C	5.704142	0.131734	-0.494997
C	4.897257	-2.122403	-0.606247
C	5.931659	-1.210707	-0.767549
C	-0.948770	2.719591	2.157630
H	-4.628480	-2.223016	-0.357991
H	-3.768033	-1.266145	0.832974
H	-4.523575	-0.430746	-2.010719
H	-5.293364	0.110629	-0.538011
H	-0.756023	-1.529092	-2.440833
H	-1.880029	-1.234303	1.690108
H	1.470834	-0.651489	-1.899430
H	0.338980	-0.367043	2.223606
H	-2.724441	0.960779	-1.679731
H	4.273761	1.609156	0.135144
H	2.851965	-2.434964	-0.046087
H	-2.733362	3.754939	1.516212
H	-1.286627	4.162513	0.604835
H	6.501279	0.853818	-0.614476
H	5.064156	-3.172113	-0.809513
H	6.905871	-1.543183	-1.099829
H	-1.454264	1.908987	2.681296
H	-0.016363	2.338848	1.740773
H	-0.695147	3.482542	2.894443

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	1.364004
O1	C6	1.421325
O2	C9	1.374860
O2	C14	1.369039
O3	C18	1.434690
O3	C15	1.336629
O4	C15	1.218866
N5	C15	1.343925
N5	H31	1.008473
N5	C7	1.445267
C6	H23	1.090379
C6	H24	1.091441
C6	C7	1.518216
C7	H26	1.090949
C7	H25	1.088920
C8	C11	1.390676
C8	C10	1.391919
C9	C13	1.385280
C9	C12	1.388334
C10	H27	1.082674
C10	C12	1.385358
C11	H28	1.081599
C11	C13	1.387233
C12	H29	1.082732
C13	H30	1.082457
C14	C16	1.389519
C14	C17	1.389865
C16	H32	1.082754
C16	C19	1.386590
C17	C20	1.388398
C17	H33	1.082434
C18	H34	1.090920
C18	C22	1.510641
C18	H35	1.089004
C19	H36	1.082177
C19	C21	1.388595
C20	C21	1.388235
C20	H37	1.082157
C21	H38	1.081684
C22	H39	1.089417
C22	H41	1.090556
C22	H40	1.090008

Solvation input


CPCM Dielectric	-0.03545336Eh
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	-1015.01754433	Eh
Nuclear Repulsion	1782.55440947	Eh
Electronic Energy	-2797.57195381	Eh
One Electron Energy	-4923.69756948	Eh
Two Electron Energy	2126.12561567	Eh
Potential Energy	-2025.64167950	Eh
Kinetic Energy	1010.62413517	Eh
Virial Ratio	2.00434722
Dispersion correction	-0.020618357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.32830	2.62531	0.29701
y	4.20159	-4.24004	-0.03845
z	2.64409	-3.70787	-1.06378
μ [Debye]			2.80903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.01754433	Eh
Final Single Point Energy	-1015.03816269
CPCM Dielectric	-0.03545336	Eh
Nuclear Repulsion	1782.55440947	Eh
Dispersion correction	-0.020618357	Eh

Report data

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