Fenoxycarb_CONF211_water

Title:	Fenoxycarb_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351248
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_CONF211_water
O	-2.074708	-0.747566	-0.198213
O	3.068210	-2.637719	-0.744954
O	-4.461167	3.208352	-0.545967
O	-4.335045	2.640897	1.637148
N	-4.328010	1.070670	-0.007168
C	-2.621836	-0.385290	1.059207
C	-4.084907	-0.063504	0.851958
C	-0.793449	-1.177114	-0.255069
C	1.808462	-2.108572	-0.566257
C	0.057061	-1.258129	0.844325
C	-0.327233	-1.564086	-1.510786
C	1.353399	-1.730642	0.685496
C	0.969773	-2.019099	-1.667582
C	4.163911	-1.922430	-0.342083
C	-4.360957	2.331343	0.458672
C	4.174453	-0.535340	-0.254061
C	5.309104	-2.656420	-0.054979
C	-4.566251	4.600778	-0.221589
C	5.341278	0.109564	0.134643
C	6.468087	-1.996572	0.323739
C	6.490145	-0.611576	0.427240
C	-3.224854	5.231664	0.070481
H	-2.541484	-1.211651	1.773267
H	-2.091888	0.477104	1.477607
H	-4.594950	-0.928691	0.428393
H	-4.536591	0.113473	1.826520
H	-0.267217	-0.968708	1.834341
H	-0.985763	-1.502673	-2.368024
H	2.001229	-1.801803	1.550358
H	1.324402	-2.314994	-2.646721
H	-4.240863	0.932690	-1.002368
H	3.290980	0.045038	-0.486112
H	5.289247	-3.736399	-0.129987
H	-5.262508	4.746711	0.605368
H	-5.011765	5.051928	-1.106801
H	5.346241	1.189451	0.204574
H	7.356357	-2.572788	0.547559
H	7.393410	-0.100056	0.731327
H	-2.763127	4.825037	0.969109
H	-2.535071	5.103657	-0.763607
H	-3.362858	6.302138	0.224678

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	1.352542
O1	C6	1.418343
O2	C9	1.378004
O2	C14	1.369125
O3	C15	1.337343
O3	C18	1.433567
O4	C15	1.218729
N5	C15	1.344392
N5	C7	1.443450
N5	H31	1.008492
C6	C7	1.512308
C6	H23	1.095085
C6	H24	1.095275
C7	H26	1.088628
C7	H25	1.090000
C8	C11	1.394249
C8	C10	1.392335
C9	C12	1.384485
C9	C13	1.387199
C10	C12	1.388880
C10	H27	1.081227
C11	C13	1.383418
C11	H28	1.082724
C12	H29	1.082928
C13	H30	1.082603
C14	C17	1.390193
C14	C16	1.389920
C16	C19	1.388695
C16	H32	1.082225
C17	H33	1.082763
C17	C20	1.386387
C18	C22	1.510850
C18	H35	1.088861
C18	H34	1.090838
C19	H36	1.082160
C19	C21	1.387642
C20	H37	1.082194
C20	C21	1.389033
C21	H38	1.081670
C22	H41	1.090292
C22	H39	1.089068
C22	H40	1.089903

Solvation input


CPCM Dielectric	-0.03556597Eh
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	-1015.02129364	Eh
Nuclear Repulsion	1646.62203709	Eh
Electronic Energy	-2661.64333072	Eh
One Electron Energy	-4651.44816519	Eh
Two Electron Energy	1989.80483447	Eh
Potential Energy	-2025.64150483	Eh
Kinetic Energy	1010.62021120	Eh
Virial Ratio	2.00435483
Dispersion correction	-0.015863088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.08827	5.85951	-0.22876
y	12.90446	-12.67578	0.22867
z	3.10242	-3.46931	-0.36689
μ [Debye]			1.24322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02129364	Eh
Final Single Point Energy	-1015.03715672
CPCM Dielectric	-0.03556597	Eh
Nuclear Repulsion	1646.62203709	Eh
Dispersion correction	-0.015863088	Eh

Report data

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