pethoxamid_CONF384_octanol

Title:	pethoxamid_CONF384_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367079
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_CONF384_octanol
Cl	-0.072956	3.929808	1.164930
O	-3.194435	-0.944802	0.286974
O	-1.632268	1.533804	1.709497
N	-0.449699	0.101866	0.420611
C	0.465296	-0.142876	-0.643677
C	-0.959391	-1.072760	1.117627
C	0.133292	0.090176	-1.924201
C	1.769304	-0.688424	-0.195233
C	-2.067898	-1.781237	0.372353
C	-0.822838	1.340649	0.821797
C	-1.229869	0.527856	-2.357891
C	1.107288	-0.030894	-3.056374
C	2.445556	-0.097293	0.873544
C	2.322300	-1.825533	-0.784428
C	-0.165563	2.505601	0.093625
C	-4.166879	-1.379214	-0.640804
C	3.656907	-0.607907	1.314755
C	3.532382	-2.339475	-0.340642
C	4.206823	-1.729291	0.707584
C	-4.874463	-2.660908	-0.244660
H	-1.289769	-0.787573	2.115254
H	-0.135906	-1.778588	1.246534
H	-1.719223	-2.074088	-0.628870
H	-2.289990	-2.710242	0.913844
H	-1.576928	-0.115171	-3.170985
H	-1.977158	0.505191	-1.569080
H	-1.198288	1.540791	-2.768313
H	1.005040	0.830127	-3.721067
H	2.146358	-0.085219	-2.739919
H	0.893131	-0.913994	-3.663492
H	2.029010	0.773949	1.365406
H	1.793885	-2.326071	-1.586352
H	0.842260	2.289102	-0.249061
H	-0.765849	2.789128	-0.771500
H	-3.715156	-1.499624	-1.635523
H	-4.892414	-0.566492	-0.716060
H	4.172671	-0.128825	2.137163
H	3.941181	-3.226618	-0.807618
H	5.149200	-2.131569	1.056781
H	-5.666908	-2.875682	-0.963449
H	-5.333898	-2.573964	0.741437
H	-4.204923	-3.522459	-0.235499

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	1.784555
O2	C9	1.405702
O2	C16	1.412492
O3	C10	1.216757
N4	C10	1.354535
N4	C6	1.457863
N4	C5	1.424719
C5	C7	1.343235
C5	C8	1.482957
C6	C9	1.512006
C6	H21	1.088917
C6	H22	1.092217
C7	C12	1.498380
C7	C11	1.495947
C8	C14	1.394981
C8	C13	1.396079
C9	H24	1.097993
C9	H23	1.099902
C10	C15	1.522944
C11	H27	1.093380
C11	H26	1.086820
C11	H25	1.093186
C12	H29	1.087548
C12	H28	1.092533
C12	H30	1.092850
C13	H31	1.083744
C13	C17	1.386638
C14	C18	1.387581
C14	H32	1.082979
C15	H33	1.086284
C15	H34	1.090492
C16	H35	1.099099
C16	C20	1.516689
C16	H36	1.092054
C17	C19	1.388728
C17	H37	1.082537
C18	H38	1.082685
C18	C19	1.387794
C19	H39	1.082516
C20	H42	1.091164
C20	H40	1.091217
C20	H41	1.091342

Solvation input


CPCM Dielectric	-0.03487744Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.45227000	Eh
Nuclear Repulsion	1758.71441766	Eh
Electronic Energy	-3047.16668766	Eh
One Electron Energy	-5255.81323619	Eh
Two Electron Energy	2208.64654853	Eh
Potential Energy	-2572.42202714	Eh
Kinetic Energy	1283.96975714	Eh
Virial Ratio	2.00349114
Dispersion correction	-0.023050805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.70965	10.80508	1.09543
y	-23.52951	21.19817	-2.33134
z	-16.51939	13.86227	-2.65712
μ [Debye]			9.40651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45227	Eh
Final Single Point Energy	-1288.4753208
CPCM Dielectric	-0.03487744	Eh
Nuclear Repulsion	1758.71441766	Eh
Dispersion correction	-0.023050805	Eh

Report data

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