Fenoxycarb_CONF214_water

Title:	Fenoxycarb_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351246
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_CONF214_water
O	-2.111352	-0.848889	0.272572
O	3.105862	-2.595626	0.495279
O	-4.408652	3.140844	0.831292
O	-4.313835	2.607103	-1.360383
N	-4.335473	1.009251	0.254574
C	-2.733746	-0.462691	-0.941675
C	-4.173304	-0.117699	-0.633323
C	-0.817560	-1.239762	0.249081
C	1.823931	-2.098593	0.397145
C	-0.261735	-1.608047	1.473682
C	-0.035354	-1.301830	-0.901518
C	1.054204	-2.027647	1.548645
C	1.281747	-1.736405	-0.824061
C	4.160633	-1.830282	0.077760
C	-4.340310	2.277301	-0.186768
C	5.320687	-2.515101	-0.265848
C	4.121493	-0.441746	0.028927
C	-4.429674	4.542407	0.529805
C	6.445301	-1.805284	-0.657091
C	5.254703	0.253889	-0.372295
C	6.418692	-0.418002	-0.717733
C	-3.054461	5.095943	0.239473
H	-2.217187	0.394735	-1.385823
H	-2.714966	-1.281976	-1.668414
H	-4.688076	0.077323	-1.572912
H	-4.668509	-0.977072	-0.181888
H	-0.865030	-1.560483	2.371290
H	-0.430402	-1.027579	-1.869892
H	1.477351	-2.309526	2.504233
H	1.874610	-1.791760	-1.728496
H	-4.273177	0.845162	1.246933
H	5.340084	-3.596764	-0.224365
H	3.227441	0.103118	0.302750
H	-4.838778	5.004396	1.426610
H	-5.122145	4.744561	-0.288390
H	7.344862	-2.344537	-0.923677
H	5.221635	1.334884	-0.408804
H	7.296212	0.132352	-1.029087
H	-3.126932	6.178031	0.125042
H	-2.365829	4.896189	1.060872
H	-2.627204	4.693602	-0.678115

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	1.351751
O1	C6	1.418069
O2	C14	1.368435
O2	C9	1.378412
O3	C15	1.336721
O3	C18	1.433777
O4	C15	1.219361
N5	C15	1.342668
N5	H31	1.007761
N5	C7	1.443841
C6	H23	1.095116
C6	H24	1.095322
C6	C7	1.512094
C7	H26	1.089745
C7	H25	1.088968
C8	C10	1.394354
C8	C11	1.392687
C9	C13	1.384373
C9	C12	1.386890
C10	C12	1.383249
C10	H27	1.082556
C11	C13	1.389104
C11	H28	1.081214
C12	H29	1.082431
C13	H30	1.082845
C14	C16	1.390241
C14	C17	1.389946
C16	H32	1.082632
C16	C19	1.386242
C17	C20	1.388903
C17	H33	1.082213
C18	C22	1.510598
C18	H34	1.088604
C18	H35	1.090791
C19	H36	1.082161
C19	C21	1.388862
C20	H37	1.082117
C20	C21	1.387673
C21	H38	1.081606
C22	H40	1.090327
C22	H39	1.090532
C22	H41	1.089217

Solvation input


CPCM Dielectric	-0.03588009Eh
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	-1015.02145838	Eh
Nuclear Repulsion	1650.64154709	Eh
Electronic Energy	-2665.66300547	Eh
One Electron Energy	-4659.55531118	Eh
Two Electron Energy	1993.89230571	Eh
Potential Energy	-2025.64623376	Eh
Kinetic Energy	1010.62477538	Eh
Virial Ratio	2.00435046
Dispersion correction	-0.015908142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.03397	5.69971	-0.33426
y	12.75737	-12.54839	0.20898
z	-2.31861	2.74340	0.42479
μ [Debye]			1.47303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02145838	Eh
Final Single Point Energy	-1015.03736652
CPCM Dielectric	-0.03588009	Eh
Nuclear Repulsion	1650.64154709	Eh
Dispersion correction	-0.015908142	Eh

Report data

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