Fenoxycarb_CONF239_octanol

Title:	Fenoxycarb_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351362
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_CONF239_octanol
O	-3.015891	-1.455086	-0.342108
O	2.399627	-1.951537	0.506972
O	-1.989406	2.755644	0.193632
O	-2.852703	1.519228	-1.485443
N	-3.631204	1.355741	0.645427
C	-3.972881	-1.109874	0.647226
C	-4.555798	0.272353	0.423431
C	-1.692637	-1.490103	-0.078335
C	1.058795	-1.738707	0.286245
C	-0.918113	-2.221039	-0.979570
C	-1.067674	-0.863351	0.997613
C	0.449291	-2.338401	-0.804879
C	0.303758	-0.994202	1.176637
C	3.285253	-0.930520	0.330792
C	-2.819036	1.838418	-0.313806
C	4.522385	-1.075627	0.950464
C	3.014077	0.191497	-0.442303
C	-1.028958	3.352487	-0.684230
C	5.485931	-0.092330	0.795408
C	3.989015	1.171396	-0.582130
C	5.224684	1.039894	0.033420
C	0.197417	2.486732	-0.859013
H	-4.782207	-1.839013	0.560522
H	-3.565186	-1.204373	1.656984
H	-4.968851	0.346042	-0.582608
H	-5.392491	0.393252	1.113344
H	-1.397604	-2.704330	-1.821507
H	-1.623273	-0.273682	1.713366
H	1.036713	-2.916403	-1.507264
H	0.776331	-0.515591	2.025551
H	-3.460473	1.639130	1.597916
H	4.724071	-1.955749	1.548599
H	2.061076	0.307470	-0.941489
H	-0.763484	4.292971	-0.202498
H	-1.485869	3.592454	-1.645326
H	6.446157	-0.211081	1.280874
H	3.773861	2.044472	-1.185124
H	5.977516	1.808528	-0.080574
H	0.935288	3.028318	-1.452703
H	0.655111	2.250580	0.101877
H	-0.027129	1.555553	-1.378928

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	1.349742
O1	C6	1.419078
O2	C9	1.375444
O2	C14	1.363029
O3	C15	1.336818
O3	C18	1.431546
O4	C15	1.214804
N5	H31	1.008312
N5	C15	1.346374
N5	C7	1.441487
C6	H23	1.092781
C6	H24	1.093049
C6	C7	1.516716
C7	H25	1.090026
C7	H26	1.091170
C8	C10	1.395127
C8	C11	1.393220
C9	C12	1.386247
C9	C13	1.384618
C10	H27	1.082746
C10	C12	1.383504
C11	H28	1.081065
C11	C13	1.389243
C12	H29	1.082818
C13	H30	1.083074
C14	C16	1.391239
C14	C17	1.389293
C16	C19	1.385401
C16	H32	1.083078
C17	C20	1.389337
C17	H33	1.082057
C18	H34	1.089519
C18	H35	1.090897
C18	C22	1.511316
C19	C21	1.389535
C19	H36	1.082503
C20	C21	1.386749
C20	H37	1.082661
C21	H38	1.081919
C22	H41	1.089875
C22	H39	1.090980
C22	H40	1.090212

Solvation input


CPCM Dielectric	-0.03589845Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1015.02426992	Eh
Nuclear Repulsion	1795.83600478	Eh
Electronic Energy	-2810.86027470	Eh
One Electron Energy	-4950.36733141	Eh
Two Electron Energy	2139.50705671	Eh
Potential Energy	-2025.66829307	Eh
Kinetic Energy	1010.64402316	Eh
Virial Ratio	2.00433411
Dispersion correction	-0.021087715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02843	0.32200	-0.70643
y	8.31774	-7.53576	0.78198
z	0.58453	1.19966	1.78419
μ [Debye]			5.26702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1015.02426992	Eh
Final Single Point Energy	-1015.04535763
CPCM Dielectric	-0.03589845	Eh
Nuclear Repulsion	1795.83600478	Eh
Dispersion correction	-0.021087715	Eh

Report data

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