pethoxamid_CONF47_water

Title:	pethoxamid_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366999
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_CONF47_water
Cl	0.691439	4.064626	1.165152
O	-2.815572	-1.429715	-0.181329
O	-1.485782	2.213576	1.856850
N	-0.668641	0.510914	0.621535
C	0.047325	0.033688	-0.514877
C	-1.274792	-0.487172	1.496750
C	-0.371508	0.288487	-1.764886
C	1.262338	-0.740161	-0.171811
C	-2.691583	-0.879615	1.109508
C	-0.786310	1.818322	0.934685
C	-1.643471	1.010372	-2.082410
C	0.411647	-0.090459	-2.984920
C	2.160899	-0.242061	0.773667
C	1.516325	-1.987668	-0.741531
C	0.008303	2.806271	0.096998
C	-2.281797	-2.732759	-0.323648
C	3.298900	-0.957828	1.113880
C	2.652954	-2.706033	-0.398142
C	3.549583	-2.192481	0.528741
C	-2.353577	-3.132607	-1.778058
H	-1.294835	-0.110889	2.519136
H	-0.617988	-1.358072	1.510098
H	-3.063445	-1.576881	1.872691
H	-3.336683	0.000788	1.135713
H	-2.297227	1.170391	-1.228951
H	-1.424820	1.983714	-2.528445
H	-2.203514	0.449866	-2.834611
H	1.442048	-0.369293	-2.779285
H	-0.066709	-0.923900	-3.505327
H	0.422662	0.746154	-3.686759
H	1.977000	0.717644	1.242574
H	0.812125	-2.408274	-1.448931
H	0.834021	2.360816	-0.448137
H	-0.651880	3.301199	-0.615174
H	-2.846241	-3.440110	0.298159
H	-1.240190	-2.777971	0.013536
H	3.989866	-0.551856	1.841271
H	2.832092	-3.673286	-0.849398
H	4.435274	-2.752714	0.798616
H	-1.949931	-4.137154	-1.903569
H	-1.767360	-2.457974	-2.405216
H	-3.380469	-3.137702	-2.145498

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	1.786361
O2	C9	1.408632
O2	C16	1.415307
O3	C10	1.223060
N4	C6	1.459314
N4	C10	1.349528
N4	C5	1.425407
C5	C7	1.342708
C5	C8	1.480808
C6	H22	1.090888
C6	H21	1.089616
C6	C9	1.520284
C7	C12	1.498471
C7	C11	1.496606
C8	C14	1.394763
C8	C13	1.396225
C9	H23	1.098594
C9	H24	1.091765
C10	C15	1.519596
C11	H26	1.092772
C11	H25	1.086920
C11	H27	1.092530
C12	H28	1.087088
C12	H30	1.092072
C12	H29	1.092827
C13	H31	1.083848
C13	C17	1.386764
C14	C18	1.387764
C14	H32	1.083154
C15	H33	1.085086
C15	H34	1.089947
C16	C20	1.510079
C16	H36	1.095757
C16	H35	1.097992
C17	H37	1.082287
C17	C19	1.389100
C18	H38	1.082266
C18	C19	1.388089
C19	H39	1.082193
C20	H42	1.090663
C20	H41	1.091837
C20	H40	1.089861

Solvation input


CPCM Dielectric	-0.03748984Eh
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	-1288.44193061	Eh
Nuclear Repulsion	1798.73833161	Eh
Electronic Energy	-3087.18026222	Eh
One Electron Energy	-5335.49000534	Eh
Two Electron Energy	2248.30974312	Eh
Potential Energy	-2572.41834922	Eh
Kinetic Energy	1283.97641861	Eh
Virial Ratio	2.00347788
Dispersion correction	-0.025599154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.43561	9.31616	0.88055
y	-24.67222	22.24661	-2.42561
z	-16.07529	14.20607	-1.86922
μ [Debye]			8.09910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44193061	Eh
Final Single Point Energy	-1288.46752976
CPCM Dielectric	-0.03748984	Eh
Nuclear Repulsion	1798.73833161	Eh
Dispersion correction	-0.025599154	Eh

Report data

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