Fenoxycarb_CONF308_water

Title:	Fenoxycarb_CONF308_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351200
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_CONF308_water
O	-2.145852	-0.442235	-0.195512
O	3.118431	-1.420844	1.087787
O	-4.163276	2.999477	0.179454
O	-4.705279	0.975028	1.013706
N	-4.187811	1.260489	-1.184513
C	-2.670814	-0.662899	-1.492943
C	-4.091215	-0.140508	-1.517289
C	-0.838672	-0.703679	0.033179
C	1.827149	-1.169055	0.685053
C	-0.305781	-0.209032	1.222221
C	-0.024169	-1.434013	-0.826533
C	1.020569	-0.433975	1.543036
C	1.303393	-1.673000	-0.494250
C	4.147119	-1.339143	0.186063
C	-4.365237	1.682022	0.081430
C	4.171692	-0.407680	-0.845700
C	5.215406	-2.204971	0.380325
C	-4.326261	3.611080	1.466397
C	5.271819	-0.362291	-1.690509
C	6.313409	-2.138872	-0.464831
C	6.345359	-1.223518	-1.508099
C	-3.126354	3.403328	2.361528
H	-2.061957	-0.145607	-2.242737
H	-2.681115	-1.728458	-1.744222
H	-4.486693	-0.295586	-2.520496
H	-4.721998	-0.715246	-0.841877
H	-0.933797	0.364452	1.892951
H	-0.402329	-1.840599	-1.754608
H	1.427225	-0.038505	2.465045
H	1.916276	-2.257250	-1.168877
H	-3.807258	1.917802	-1.849438
H	3.348756	0.279307	-0.995933
H	5.186176	-2.923648	1.189680
H	-5.243737	3.260234	1.941346
H	-4.454852	4.670123	1.247674
H	5.287788	0.361521	-2.494907
H	7.143191	-2.815682	-0.308456
H	7.198957	-1.179596	-2.171005
H	-3.266273	3.976660	3.278641
H	-2.990954	2.359257	2.642051
H	-2.210668	3.756221	1.886457

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	1.352543
O1	C6	1.416900
O2	C14	1.370394
O2	C9	1.375864
O3	C15	1.336445
O3	C18	1.434170
O4	C15	1.218445
N5	C15	1.346024
N5	C7	1.443213
N5	H31	1.009458
C6	H24	1.094835
C6	H23	1.095668
C6	C7	1.513613
C7	H25	1.089439
C7	H26	1.088298
C8	C10	1.393725
C8	C11	1.391369
C9	C12	1.388182
C9	C13	1.385293
C10	C12	1.383013
C10	H27	1.083128
C11	C13	1.389226
C11	H28	1.081499
C12	H29	1.082528
C13	H30	1.082633
C14	C17	1.388752
C14	C16	1.390238
C16	H32	1.082472
C16	C19	1.387819
C17	H33	1.082777
C17	C20	1.387180
C18	H35	1.089012
C18	C22	1.511356
C18	H34	1.091069
C19	C21	1.388335
C19	H36	1.082227
C20	C21	1.388273
C20	H37	1.082157
C21	H38	1.081667
C22	H41	1.090278
C22	H40	1.089546
C22	H39	1.090588

Solvation input


CPCM Dielectric	-0.04293528Eh
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	-1015.02019298	Eh
Nuclear Repulsion	1686.67386522	Eh
Electronic Energy	-2701.69405820	Eh
One Electron Energy	-4732.20563312	Eh
Two Electron Energy	2030.51157492	Eh
Potential Energy	-2025.64862098	Eh
Kinetic Energy	1010.62842800	Eh
Virial Ratio	2.00434558
Dispersion correction	-0.016799215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.52541	5.90772	0.38231
y	6.99257	-6.31986	0.67271
z	-1.70361	-0.63745	-2.34106
μ [Debye]			6.26710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02019298	Eh
Final Single Point Energy	-1015.03699219
CPCM Dielectric	-0.04293528	Eh
Nuclear Repulsion	1686.67386522	Eh
Dispersion correction	-0.016799215	Eh

Report data

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