Fenoxycarb_CONF245_water

Title:	Fenoxycarb_CONF245_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351225
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_CONF245_water
O	-1.562274	-0.008457	-0.846754
O	3.383908	-1.581314	0.998647
O	-4.715157	3.027857	0.587307
O	-5.671739	1.000347	0.847485
N	-4.067871	1.376471	-0.724163
C	-2.746932	-0.702381	-0.490825
C	-3.907596	0.008010	-1.152418
C	-0.373771	-0.454331	-0.378466
C	2.162397	-1.212053	0.483142
C	0.748807	0.295992	-0.732288
C	-0.214154	-1.586762	0.412115
C	2.008466	-0.074190	-0.301287
C	1.056373	-1.965275	0.831844
C	4.484441	-1.634813	0.185041
C	-4.877818	1.735599	0.286337
C	4.417757	-2.016718	-1.149638
C	5.706863	-1.336562	0.774400
C	-5.551598	3.592020	1.606033
C	5.589616	-2.093296	-1.890541
C	6.869233	-1.426058	0.023517
C	6.817532	-1.800218	-1.312836
C	-5.066217	4.996558	1.864364
H	-2.714030	-1.738712	-0.842000
H	-2.876754	-0.715228	0.596748
H	-3.780422	-0.005935	-2.235204
H	-4.817589	-0.549679	-0.939828
H	0.627895	1.182082	-1.342663
H	-1.058225	-2.193663	0.709953
H	2.864118	0.530676	-0.574770
H	1.174784	-2.849301	1.445497
H	-3.400626	2.053499	-1.060654
H	3.469459	-2.258485	-1.612621
H	5.743667	-1.040844	1.815380
H	-5.493572	2.994000	2.517422
H	-6.590818	3.596621	1.268991
H	5.537661	-2.390611	-2.929777
H	7.819071	-1.194290	0.487670
H	7.725284	-1.865006	-1.897611
H	-5.700436	5.462442	2.617899
H	-4.042508	5.003522	2.240345
H	-5.110748	5.612406	0.965631

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	1.353010
O1	C6	1.418320
O2	C9	1.376295
O2	C14	1.369668
O3	C15	1.336777
O3	C18	1.433777
O4	C15	1.218931
N5	C15	1.343911
N5	C7	1.442836
N5	H31	1.008369
C6	H24	1.095369
C6	H23	1.094709
C6	C7	1.513110
C7	H25	1.090318
C7	H26	1.088255
C8	C10	1.395835
C8	C11	1.390286
C9	C12	1.390595
C9	C13	1.382832
C10	C12	1.381860
C10	H27	1.082743
C11	C13	1.390569
C11	H28	1.081431
C12	H29	1.082957
C13	H30	1.082633
C14	C16	1.389844
C14	C17	1.389465
C16	C19	1.388544
C16	H32	1.082623
C17	C20	1.386701
C17	H33	1.082794
C18	C22	1.508329
C18	H34	1.091616
C18	H35	1.092519
C19	C21	1.388314
C19	H36	1.082177
C20	H37	1.082288
C20	C21	1.388707
C21	H38	1.081745
C22	H40	1.090592
C22	H39	1.089540
C22	H41	1.090400

Solvation input


CPCM Dielectric	-0.03605103Eh
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	-1015.02172439	Eh
Nuclear Repulsion	1628.81397106	Eh
Electronic Energy	-2643.83569545	Eh
One Electron Energy	-4615.76967286	Eh
Two Electron Energy	1971.93397741	Eh
Potential Energy	-2025.62898411	Eh
Kinetic Energy	1010.60725972	Eh
Virial Ratio	2.00436813
Dispersion correction	-0.015459020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.17223	10.57870	0.40647
y	9.09064	-8.59959	0.49105
z	0.86666	-1.79055	-0.92389
μ [Debye]			2.85306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02172439	Eh
Final Single Point Energy	-1015.03718341
CPCM Dielectric	-0.03605103	Eh
Nuclear Repulsion	1628.81397106	Eh
Dispersion correction	-0.015459020	Eh

Report data

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