pethoxamid_CONF519_water

Title:	pethoxamid_CONF519_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366993
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_CONF519_water
Cl	0.592593	4.140625	1.132435
O	-3.060864	-2.012193	1.004301
O	-1.448531	2.089702	1.552060
N	-0.446967	0.469124	0.341894
C	0.412636	0.069730	-0.723348
C	-1.177309	-0.590971	1.022246
C	0.108970	0.346956	-2.001893
C	1.607763	-0.681322	-0.273739
C	-2.463861	-0.949562	0.297220
C	-0.627447	1.755107	0.712348
C	-1.160310	1.018788	-2.425440
C	1.027007	0.041111	-3.145542
C	1.960797	-1.898504	-0.856043
C	2.376859	-0.202321	0.788989
C	0.254531	2.784647	0.023301
C	-4.305304	-2.431951	0.476723
C	3.070811	-2.602863	-0.411717
C	3.488734	-0.903390	1.230183
C	3.841138	-2.105799	0.630416
C	-4.186370	-3.240025	-0.800782
H	-1.386309	-0.290426	2.048183
H	-0.526872	-1.466585	1.068371
H	-3.134836	-0.080604	0.260733
H	-2.235822	-1.230047	-0.738308
H	-1.618111	0.450998	-3.238717
H	-1.901110	1.125869	-1.636834
H	-0.949888	2.012695	-2.828377
H	0.642972	-0.793685	-3.736109
H	1.070496	0.900488	-3.817873
H	2.042729	-0.200371	-2.842660
H	1.352371	-2.307625	-1.652588
H	2.112628	0.730177	1.273587
H	1.209811	2.385753	-0.303835
H	-0.262614	3.192201	-0.845783
H	-4.959925	-1.566198	0.314278
H	-4.770090	-3.042460	1.253388
H	3.325879	-3.547811	-0.873443
H	4.079902	-0.510298	2.047050
H	4.705607	-2.655041	0.979757
H	-5.173419	-3.597901	-1.095981
H	-3.545906	-4.111585	-0.659307
H	-3.791044	-2.654728	-1.631597

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	1.784136
O2	C9	1.409099
O2	C16	1.415333
O3	C10	1.221167
N4	C6	1.456049
N4	C10	1.350393
N4	C5	1.425894
C5	C7	1.343036
C5	C8	1.481403
C6	C9	1.519693
C6	H21	1.089291
C6	H22	1.091740
C7	C12	1.498087
C7	C11	1.497272
C8	C14	1.396546
C8	C13	1.394720
C9	H23	1.098466
C9	H24	1.096810
C10	C15	1.520731
C11	H25	1.092422
C11	H27	1.092926
C11	H26	1.087267
C12	H29	1.091993
C12	H30	1.087080
C12	H28	1.092308
C13	C17	1.387688
C13	H31	1.082611
C14	H32	1.083608
C14	C18	1.386512
C15	H34	1.090342
C15	H33	1.085677
C16	H35	1.097472
C16	H36	1.091767
C16	C20	1.516294
C17	H37	1.082209
C17	C19	1.387990
C18	H38	1.082253
C18	C19	1.389135
C19	H39	1.082133
C20	H42	1.090463
C20	H40	1.090634
C20	H41	1.090792

Solvation input


CPCM Dielectric	-0.03947744Eh
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	-1288.44113039	Eh
Nuclear Repulsion	1735.93078243	Eh
Electronic Energy	-3024.37191282	Eh
One Electron Energy	-5209.72197295	Eh
Two Electron Energy	2185.35006013	Eh
Potential Energy	-2572.41045578	Eh
Kinetic Energy	1283.96932539	Eh
Virial Ratio	2.00348280
Dispersion correction	-0.022047664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.39504	12.97716	0.58212
y	-23.18348	21.52346	-1.66002
z	-17.33548	14.25942	-3.07606
μ [Debye]			9.00697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44113039	Eh
Final Single Point Energy	-1288.46317805
CPCM Dielectric	-0.03947744	Eh
Nuclear Repulsion	1735.93078243	Eh
Dispersion correction	-0.022047664	Eh

Report data

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