Fenoxycarb_CONF246_water

Title:	Fenoxycarb_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351224
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_CONF246_water
O	-1.889060	-0.669565	0.606635
O	3.132780	-2.531757	-0.683078
O	-4.189987	3.355015	0.435141
O	-5.011154	1.991782	-1.160383
N	-4.150091	1.167455	0.775854
C	-2.955361	-0.703443	-0.328490
C	-4.201536	-0.220539	0.379530
C	-0.670296	-1.114677	0.223666
C	1.898899	-2.009990	-0.364728
C	0.309175	-1.161962	1.217222
C	-0.350247	-1.521673	-1.066547
C	1.583354	-1.611911	0.929897
C	0.937976	-1.958673	-1.356517
C	4.270044	-1.871963	-0.298747
C	-4.482339	2.155787	-0.074068
C	5.387312	-2.656884	-0.041528
C	4.344070	-0.486881	-0.208365
C	-4.557882	4.507294	-0.337012
C	6.584482	-2.050554	0.308828
C	5.547323	0.104473	0.152586
C	6.670230	-0.668565	0.414304
C	-4.081624	5.728252	0.408260
H	-2.737042	-0.067871	-1.193297
H	-3.119243	-1.723736	-0.691492
H	-5.054675	-0.379175	-0.277558
H	-4.379906	-0.826182	1.267882
H	0.062633	-0.854248	2.225633
H	-1.079778	-1.503560	-1.864564
H	2.322741	-1.656918	1.719821
H	1.181323	-2.271025	-2.364068
H	-3.610383	1.403637	1.594463
H	5.317890	-3.734666	-0.118357
H	3.481106	0.131986	-0.418192
H	-5.641691	4.533503	-0.468882
H	-4.096735	4.458098	-1.325472
H	7.451663	-2.666321	0.508678
H	5.602704	1.182826	0.225001
H	7.602800	-0.198713	0.696519
H	-4.361896	6.618228	-0.154696
H	-4.536595	5.803200	1.396381
H	-2.997176	5.734549	0.521589

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	1.352840
O1	C6	1.418663
O2	C9	1.376971
O2	C14	1.369820
O3	C15	1.335257
O3	C18	1.435031
O4	C15	1.219272
N5	C7	1.444385
N5	H31	1.008557
N5	C15	1.345197
C6	C7	1.512429
C6	H23	1.095220
C6	H24	1.095274
C7	H26	1.089857
C7	H25	1.088474
C8	C11	1.390225
C8	C10	1.395977
C9	C12	1.390715
C9	C13	1.381902
C10	C12	1.381500
C10	H27	1.082757
C11	C13	1.390888
C11	H28	1.081376
C12	H29	1.082912
C13	H30	1.082562
C14	C16	1.389442
C14	C17	1.390000
C16	H32	1.082745
C16	C19	1.386940
C17	C20	1.388453
C17	H33	1.082465
C18	H34	1.092117
C18	H35	1.091847
C18	C22	1.507644
C19	H36	1.082179
C19	C21	1.388658
C20	H37	1.082200
C20	C21	1.388166
C21	H38	1.081708
C22	H41	1.090372
C22	H40	1.090412
C22	H39	1.089738

Solvation input


CPCM Dielectric	-0.03592521Eh
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	-1015.02207040	Eh
Nuclear Repulsion	1635.38844506	Eh
Electronic Energy	-2650.41051547	Eh
One Electron Energy	-4628.93798793	Eh
Two Electron Energy	1978.52747246	Eh
Potential Energy	-2025.63492508	Eh
Kinetic Energy	1010.61285467	Eh
Virial Ratio	2.00436291
Dispersion correction	-0.015507962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.25380	8.42289	0.16908
y	13.26355	-12.73582	0.52772
z	1.26218	-0.32083	0.94134
μ [Debye]			2.77651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.0220704	Eh
Final Single Point Energy	-1015.03757837
CPCM Dielectric	-0.03592521	Eh
Nuclear Repulsion	1635.38844506	Eh
Dispersion correction	-0.015507962	Eh

Report data

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