pethoxamid_CONF74_water

Title:	pethoxamid_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366983
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_CONF74_water
Cl	0.351728	4.203545	1.059068
O	-2.265232	-1.882685	-0.070588
O	-1.486104	2.095360	1.868707
N	-0.529174	0.430119	0.680297
C	0.194100	-0.000959	-0.469232
C	-1.086601	-0.596314	1.554090
C	-0.280333	0.204126	-1.708217
C	1.460315	-0.699954	-0.152887
C	-2.432154	-1.123586	1.102957
C	-0.749980	1.732099	0.963889
C	-1.630546	0.782320	-1.995456
C	0.498045	-0.119901	-2.946029
C	2.370231	-0.139608	0.745384
C	1.742766	-1.953056	-0.695599
C	-0.022400	2.747062	0.095373
C	-3.484053	-2.254361	-0.679778
C	3.547965	-0.800035	1.062284
C	2.918805	-2.616284	-0.375587
C	3.827365	-2.040163	0.501753
C	-3.184577	-2.999739	-1.958895
H	-1.183700	-0.196473	2.561717
H	-0.369400	-1.417529	1.612800
H	-2.853416	-1.738235	1.910448
H	-3.128118	-0.290302	0.938936
H	-2.156936	0.133859	-2.700536
H	-2.266485	0.909781	-1.122450
H	-1.537916	1.752934	-2.488946
H	0.438603	0.717119	-3.645295
H	1.548990	-0.330057	-2.763660
H	0.063673	-0.981550	-3.458947
H	2.161800	0.824452	1.194844
H	1.028967	-2.420649	-1.362240
H	0.913550	2.375826	-0.310703
H	-0.658138	3.060296	-0.732739
H	-4.089344	-1.363546	-0.893296
H	-4.075499	-2.884475	-0.002131
H	4.248778	-0.346057	1.750840
H	3.118964	-3.590028	-0.803525
H	4.743404	-2.557859	0.754804
H	-2.625626	-2.378172	-2.660692
H	-4.116004	-3.292787	-2.442773
H	-2.608764	-3.906346	-1.768964

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	1.786063
O2	C16	1.412367
O2	C9	1.407587
O3	C10	1.221693
N4	C6	1.458699
N4	C10	1.350678
N4	C5	1.424911
C5	C7	1.342472
C5	C8	1.480530
C6	H22	1.091887
C6	H21	1.088399
C6	C9	1.513952
C7	C12	1.497680
C7	C11	1.496626
C8	C14	1.394482
C8	C13	1.396003
C9	H23	1.098771
C9	H24	1.098012
C10	C15	1.521132
C11	H27	1.092797
C11	H26	1.087568
C11	H25	1.093035
C12	H29	1.087157
C12	H28	1.092295
C12	H30	1.092796
C13	H31	1.083914
C13	C17	1.386956
C14	C18	1.387569
C14	H32	1.082849
C15	H33	1.085687
C15	H34	1.089976
C16	H36	1.098206
C16	C20	1.510435
C16	H35	1.097961
C17	H37	1.082287
C17	C19	1.389308
C18	H38	1.082299
C18	C19	1.388208
C19	H39	1.082207
C20	H40	1.091463
C20	H42	1.090674
C20	H41	1.089757

Solvation input


CPCM Dielectric	-0.03685174Eh
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	-1288.44305963	Eh
Nuclear Repulsion	1776.97762481	Eh
Electronic Energy	-3065.42068444	Eh
One Electron Energy	-5292.46692170	Eh
Two Electron Energy	2227.04623726	Eh
Potential Energy	-2572.42046531	Eh
Kinetic Energy	1283.97740568	Eh
Virial Ratio	2.00347798
Dispersion correction	-0.023983856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.52540	11.56477	0.03937
y	-23.86950	21.92655	-1.94295
z	-16.79168	14.69694	-2.09474
μ [Debye]			7.26285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44305963	Eh
Final Single Point Energy	-1288.46704349
CPCM Dielectric	-0.03685174	Eh
Nuclear Repulsion	1776.97762481	Eh
Dispersion correction	-0.023983856	Eh

Report data

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