pethoxamid_CONF353_water

Title:	pethoxamid_CONF353_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367012
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_CONF353_water
Cl	0.209154	3.479422	1.758490
O	-1.558985	-1.470628	1.463713
O	-2.171715	2.287749	0.350181
N	-0.853498	0.678790	-0.521218
C	0.362368	0.303877	-1.171475
C	-1.979314	-0.251395	-0.627429
C	0.683739	0.831177	-2.362536
C	1.168157	-0.704017	-0.446568
C	-2.516886	-0.780766	0.693613
C	-1.067914	1.910667	-0.020607
C	-0.201719	1.791616	-3.095597
C	1.981718	0.558027	-3.057157
C	1.570872	-1.885289	-1.067921
C	1.509680	-0.503854	0.892186
C	0.121492	2.848827	0.084549
C	-1.339856	-2.817297	1.078143
C	2.314727	-2.833248	-0.378605
C	2.260080	-1.445294	1.578988
C	2.664325	-2.614840	0.946406
C	-2.370043	-3.764320	1.660907
H	-1.649215	-1.078069	-1.256185
H	-2.802522	0.227686	-1.164469
H	-2.887726	0.035926	1.312168
H	-3.382321	-1.411751	0.456866
H	-1.235353	1.793905	-2.755547
H	0.184695	2.810891	-3.011689
H	-0.202633	1.552347	-4.160869
H	2.722829	0.070939	-2.428331
H	1.823456	-0.066391	-3.939358
H	2.407837	1.497246	-3.417146
H	1.289524	-2.070010	-2.097171
H	1.194581	0.397003	1.405172
H	1.080898	2.394117	-0.138799
H	-0.029307	3.697505	-0.582817
H	-0.344959	-3.083329	1.442207
H	-1.312207	-2.918095	-0.012655
H	2.613088	-3.746766	-0.876381
H	2.526069	-1.268240	2.613060
H	3.243910	-3.352434	1.485940
H	-2.138068	-4.789008	1.367283
H	-3.378271	-3.544451	1.306217
H	-2.373934	-3.722786	2.750868

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	1.790925
O2	C9	1.409446
O2	C16	1.417815
O3	C10	1.223949
N4	C10	1.346888
N4	C6	1.464236
N4	C5	1.428889
C5	C7	1.341622
C5	C8	1.480080
C6	C9	1.521305
C6	H22	1.093436
C6	H21	1.089812
C7	C12	1.497284
C7	C11	1.497951
C8	C14	1.396054
C8	C13	1.394153
C9	H23	1.089550
C9	H24	1.096891
C10	C15	1.518515
C11	H25	1.088135
C11	H27	1.091813
C11	H26	1.093288
C12	H29	1.092348
C12	H30	1.092384
C12	H28	1.087163
C13	C17	1.388201
C13	H31	1.082882
C14	C18	1.386040
C14	H32	1.083506
C15	H33	1.084945
C15	H34	1.090125
C16	H36	1.095794
C16	H35	1.092307
C16	C20	1.515834
C17	H37	1.082273
C17	C19	1.387651
C18	C19	1.389752
C18	H38	1.082314
C19	H39	1.082156
C20	H40	1.090877
C20	H42	1.090759
C20	H41	1.091179

Solvation input


CPCM Dielectric	-0.04023401Eh
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	-1288.43855844	Eh
Nuclear Repulsion	1798.85009012	Eh
Electronic Energy	-3087.28864856	Eh
One Electron Energy	-5336.54138921	Eh
Two Electron Energy	2249.25274065	Eh
Potential Energy	-2572.40704202	Eh
Kinetic Energy	1283.96848358	Eh
Virial Ratio	2.00348145
Dispersion correction	-0.025028127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.50591	3.75274	1.24684
y	-21.30490	19.44571	-1.85919
z	-13.88262	11.05858	-2.82405
μ [Debye]			9.15980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43855844	Eh
Final Single Point Energy	-1288.46358657
CPCM Dielectric	-0.04023401	Eh
Nuclear Repulsion	1798.85009012	Eh
Dispersion correction	-0.025028127	Eh

Report data

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