pethoxamid_CONF46_water

Title:	pethoxamid_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367000
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF46_water
Cl	0.703372	4.201533	0.884855
O	-2.855132	-1.365587	-0.030499
O	-1.309776	2.322037	1.847718
N	-0.637166	0.551776	0.620570
C	0.030731	0.013957	-0.518483
C	-1.235104	-0.397583	1.553880
C	-0.426274	0.223679	-1.763454
C	1.239679	-0.772156	-0.179649
C	-2.673962	-0.766226	1.231254
C	-0.682419	1.871880	0.900307
C	-1.697387	0.951866	-2.069177
C	0.305562	-0.225829	-2.991118
C	1.448424	-2.049212	-0.700349
C	2.175644	-0.256825	0.719412
C	0.100214	2.791284	-0.024801
C	-2.363388	-2.688510	-0.135480
C	2.577718	-2.779335	-0.357285
C	3.306024	-0.984325	1.059414
C	3.512076	-2.248255	0.521192
C	-2.469174	-3.136756	-1.573960
H	-1.208882	0.015386	2.561728
H	-0.600619	-1.284758	1.575239
H	-3.039102	-1.420226	2.034872
H	-3.293716	0.132647	1.240537
H	-2.307589	1.179444	-1.198956
H	-1.481267	1.890172	-2.585867
H	-2.301237	0.357557	-2.759082
H	0.313146	0.579706	-3.728507
H	1.335216	-0.522572	-2.807983
H	-0.210675	-1.067783	-3.459282
H	0.714230	-2.483060	-1.368073
H	2.027214	0.725040	1.153474
H	0.957229	2.310701	-0.486411
H	-0.549863	3.164605	-0.816000
H	-2.939760	-3.356363	0.518306
H	-1.318609	-2.755014	0.188320
H	2.720489	-3.770028	-0.768839
H	4.026344	-0.563788	1.749070
H	4.391354	-2.818037	0.791927
H	-2.103521	-4.159154	-1.668083
H	-1.867820	-2.507073	-2.232824
H	-3.500494	-3.117844	-1.928419

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.783277
O2	C9	1.408573
O2	C16	1.415259
O3	C10	1.222213
N4	C10	1.350176
N4	C6	1.459411
N4	C5	1.425755
C5	C7	1.342680
C5	C8	1.481330
C6	C9	1.519966
C6	H21	1.089490
C6	H22	1.090920
C7	C12	1.498266
C7	C11	1.496480
C8	C13	1.394839
C8	C14	1.396391
C9	H24	1.091858
C9	H23	1.098565
C10	C15	1.521066
C11	H26	1.092746
C11	H25	1.086933
C11	H27	1.092615
C12	H29	1.087098
C12	H28	1.092102
C12	H30	1.092961
C13	C17	1.387832
C13	H31	1.083107
C14	H32	1.083744
C14	C18	1.386584
C15	H34	1.089938
C15	H33	1.085596
C16	C20	1.510410
C16	H36	1.095825
C16	H35	1.098029
C17	H37	1.082235
C17	C19	1.388090
C18	H38	1.082284
C18	C19	1.389122
C19	H39	1.082164
C20	H42	1.090697
C20	H41	1.091892
C20	H40	1.089889

Solvation input


CPCM Dielectric	-0.03787105Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.44221437	Eh
Nuclear Repulsion	1797.29678133	Eh
Electronic Energy	-3085.73899571	Eh
One Electron Energy	-5332.57746543	Eh
Two Electron Energy	2246.83846972	Eh
Potential Energy	-2572.41747851	Eh
Kinetic Energy	1283.97526413	Eh
Virial Ratio	2.00347900
Dispersion correction	-0.025542384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.10267	9.88819	0.78552
y	-25.64159	23.04947	-2.59212
z	-14.48587	12.70645	-1.77942
μ [Debye]			8.23734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44221437	Eh
Final Single Point Energy	-1288.46775676
CPCM Dielectric	-0.03787105	Eh
Nuclear Repulsion	1797.29678133	Eh
Dispersion correction	-0.025542384	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License