Fenoxycarb_CONF314_water

Title:	Fenoxycarb_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351195
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_CONF314_water
O	-1.467772	-0.477541	-0.729339
O	3.743876	-0.981131	0.980955
O	-5.811305	2.939038	0.198501
O	-5.242746	0.946036	1.096803
N	-4.460294	1.602134	-0.930599
C	-2.222767	0.697074	-0.493634
C	-3.586083	0.472509	-1.125950
C	-0.192481	-0.538583	-0.282371
C	2.449495	-0.850518	0.528114
C	0.471114	0.506011	0.350056
C	0.472659	-1.747982	-0.489037
C	1.796609	0.347632	0.743189
C	1.782062	-1.908172	-0.080737
C	4.696068	-1.491551	0.137568
C	-5.168063	1.768118	0.199856
C	4.661886	-1.300439	-1.239075
C	5.742493	-2.189157	0.727493
C	-6.610772	3.270577	1.342654
C	5.678150	-1.830449	-2.021975
C	6.756355	-2.702914	-0.067619
C	6.726590	-2.534481	-1.445596
C	-5.783623	3.791229	2.494451
H	-2.323254	0.883638	0.581186
H	-1.740629	1.570175	-0.945740
H	-3.474801	0.314783	-2.198090
H	-4.050481	-0.424263	-0.716858
H	-0.012412	1.454916	0.537280
H	-0.046539	-2.568839	-0.967378
H	2.313329	1.169244	1.222560
H	2.277581	-2.857434	-0.240804
H	-4.390714	2.374300	-1.575499
H	3.857310	-0.746665	-1.705400
H	5.760806	-2.328759	1.800958
H	-7.216897	2.414726	1.642863
H	-7.289191	4.042886	0.983626
H	5.646545	-1.684463	-3.093765
H	7.568587	-3.247703	0.395588
H	7.513246	-2.945743	-2.063738
H	-5.190537	4.656790	2.198884
H	-6.452296	4.106631	3.296199
H	-5.114758	3.033818	2.901398

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	C6	1.416084
O1	C8	1.352728
O2	C9	1.377515
O2	C14	1.370584
O3	C15	1.335970
O3	C18	1.434626
O4	C15	1.218979
N5	C15	1.344030
N5	C7	1.441686
N5	H31	1.008453
C6	H23	1.095510
C6	H24	1.095063
C6	C7	1.519501
C7	H26	1.089597
C7	H25	1.089378
C8	C10	1.389784
C8	C11	1.395625
C9	C12	1.381333
C9	C13	1.390970
C10	H27	1.081328
C10	C12	1.391609
C11	H28	1.082674
C11	C13	1.380908
C12	H29	1.082517
C13	H30	1.082709
C14	C16	1.390265
C14	C17	1.389126
C16	H32	1.082343
C16	C19	1.388033
C17	C20	1.387107
C17	H33	1.082659
C18	H34	1.090868
C18	H35	1.088859
C18	C22	1.510593
C19	H36	1.082148
C19	C21	1.388200
C20	H37	1.082163
C20	C21	1.388552
C21	H38	1.081695
C22	H39	1.090095
C22	H40	1.090597
C22	H41	1.089338

Solvation input


CPCM Dielectric	-0.03810776Eh
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	-1015.02019241	Eh
Nuclear Repulsion	1620.21128761	Eh
Electronic Energy	-2635.23148002	Eh
One Electron Energy	-4598.69038974	Eh
Two Electron Energy	1963.45890972	Eh
Potential Energy	-2025.64039624	Eh
Kinetic Energy	1010.62020383	Eh
Virial Ratio	2.00435375
Dispersion correction	-0.015690460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.56820	11.33510	-0.23310
y	8.95460	-7.43136	1.52324
z	1.64103	-2.98996	-1.34893
μ [Debye]			5.20554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02019241	Eh
Final Single Point Energy	-1015.03588287
CPCM Dielectric	-0.03810776	Eh
Nuclear Repulsion	1620.21128761	Eh
Dispersion correction	-0.015690460	Eh

Report data

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