pethoxamid_CONF118_water

Title:	pethoxamid_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367033
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_CONF118_water
Cl	-0.319524	4.132482	-0.326391
O	-1.995447	-1.874759	0.185068
O	-1.068570	2.309754	2.007450
N	-0.299761	0.515460	0.862855
C	0.334721	-0.034485	-0.291728
C	-0.955864	-0.427644	1.765524
C	-0.150091	0.196787	-1.520571
C	1.501673	-0.890722	0.012285
C	-2.262389	-0.980555	1.238309
C	-0.361784	1.838592	1.126731
C	-1.412802	0.958067	-1.780218
C	0.528818	-0.268370	-2.771696
C	1.607443	-2.176726	-0.517868
C	2.493790	-0.444935	0.886854
C	0.579940	2.749946	0.361136
C	-3.139415	-2.269960	-0.540881
C	2.698043	-2.980126	-0.216291
C	3.582859	-1.248093	1.190310
C	3.691084	-2.517422	0.636246
C	-2.700189	-3.109460	-1.717428
H	-1.139869	0.063902	2.717951
H	-0.263425	-1.248554	1.965330
H	-2.780544	-1.489754	2.062650
H	-2.914993	-0.161349	0.908827
H	-2.028150	1.123194	-0.898796
H	-1.195085	1.931825	-2.225488
H	-2.016245	0.416964	-2.513576
H	1.553448	-0.599419	-2.621800
H	-0.029322	-1.090374	-3.227488
H	0.539183	0.540469	-3.505813
H	0.824747	-2.557968	-1.162326
H	2.421647	0.540891	1.330763
H	1.295528	3.151443	1.079044
H	1.129483	2.275083	-0.443215
H	-3.692373	-1.388833	-0.891749
H	-3.825470	-2.840141	0.099670
H	2.764219	-3.974532	-0.638441
H	4.348218	-0.882466	1.862572
H	4.539650	-3.145303	0.874724
H	-2.061007	-2.540772	-2.395586
H	-3.571095	-3.442412	-2.281497
H	-2.154677	-3.997044	-1.394459

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	1.786934
O2	C16	1.411329
O2	C9	1.407187
O3	C10	1.223604
N4	C6	1.461071
N4	C10	1.350613
N4	C5	1.427609
C5	C7	1.341113
C5	C8	1.478967
C6	H22	1.092377
C6	H21	1.087471
C6	C9	1.513497
C7	C12	1.497532
C7	C11	1.497132
C8	C13	1.395011
C8	C14	1.395669
C9	H23	1.098775
C9	H24	1.097975
C10	C15	1.517744
C11	H26	1.092644
C11	H25	1.087578
C11	H27	1.093046
C12	H28	1.087166
C12	H30	1.092362
C12	H29	1.093141
C13	C17	1.387735
C13	H31	1.083183
C14	H32	1.083565
C14	C18	1.386802
C15	H33	1.090256
C15	H34	1.083731
C16	H36	1.098218
C16	C20	1.510610
C16	H35	1.097841
C17	H37	1.082328
C17	C19	1.388180
C18	H38	1.082309
C18	C19	1.389207
C19	H39	1.082206
C20	H40	1.091722
C20	H42	1.090733
C20	H41	1.089728

Solvation input


CPCM Dielectric	-0.03536075Eh
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	-1288.44050449	Eh
Nuclear Repulsion	1792.96504493	Eh
Electronic Energy	-3081.40554942	Eh
One Electron Energy	-5324.52301673	Eh
Two Electron Energy	2243.11746731	Eh
Potential Energy	-2572.42339990	Eh
Kinetic Energy	1283.98289541	Eh
Virial Ratio	2.00347170
Dispersion correction	-0.025013655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33937	7.92556	0.58618
y	-23.77798	21.78462	-1.99336
z	-10.02744	8.80877	-1.21867
μ [Debye]			6.12264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44050449	Eh
Final Single Point Energy	-1288.46551815
CPCM Dielectric	-0.03536075	Eh
Nuclear Repulsion	1792.96504493	Eh
Dispersion correction	-0.025013655	Eh

Report data

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