pethoxamid_CONF198_water

Title:	pethoxamid_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367021
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_CONF198_water
Cl	-0.652352	3.243597	1.580833
O	-1.239841	-2.121707	0.747730
O	-2.536569	1.686770	-0.178747
N	-0.821888	0.384283	-0.850068
C	0.539093	0.243838	-1.262053
C	-1.731688	-0.728647	-1.133410
C	0.978363	0.847088	-2.375810
C	1.364428	-0.624156	-0.391395
C	-2.280672	-1.441517	0.085825
C	-1.338634	1.537420	-0.382392
C	0.095330	1.665062	-3.266898
C	2.411330	0.814138	-2.806573
C	2.014757	-1.743956	-0.905474
C	1.462484	-0.362504	0.975697
C	-0.381435	2.680188	-0.096602
C	-1.578736	-2.604100	2.033396
C	2.757088	-2.575950	-0.077982
C	2.207760	-1.188167	1.802380
C	2.856408	-2.299897	1.278205
C	-1.637819	-1.522892	3.095582
H	-1.193138	-1.436386	-1.763469
H	-2.572864	-0.364149	-1.726581
H	-2.784311	-0.730318	0.746005
H	-3.046699	-2.148673	-0.260745
H	0.287979	2.731469	-3.122178
H	0.325914	1.451864	-4.312456
H	-0.968712	1.491385	-3.119090
H	2.524296	0.234108	-3.725184
H	2.746466	1.827774	-3.038376
H	3.084980	0.399814	-2.060835
H	1.927510	-1.974833	-1.960014
H	0.949661	0.490799	1.403347
H	0.669541	2.429085	-0.186367
H	-0.603484	3.510372	-0.766007
H	-0.804715	-3.328302	2.294871
H	-2.529653	-3.151527	2.001536
H	3.248076	-3.446649	-0.492781
H	2.279512	-0.966129	2.859251
H	3.431216	-2.949433	1.925416
H	-0.690918	-0.986023	3.169525
H	-1.837061	-1.979531	4.065914
H	-2.429005	-0.795478	2.911216

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	1.790144
O2	C16	1.414387
O2	C9	1.408583
O3	C10	1.224265
N4	C10	1.347395
N4	C6	1.465139
N4	C5	1.428890
C5	C7	1.340643
C5	C8	1.480755
C6	H22	1.091919
C6	C9	1.515289
C6	H21	1.089911
C7	C11	1.497620
C7	C12	1.496675
C8	C14	1.395356
C8	C13	1.393254
C9	H24	1.098625
C9	H23	1.093295
C10	C15	1.517835
C11	H25	1.093289
C11	H26	1.091702
C11	H27	1.088208
C12	H28	1.092265
C12	H29	1.092477
C12	H30	1.087011
C13	C17	1.388529
C13	H31	1.083038
C14	C18	1.385843
C14	H32	1.083512
C15	H34	1.089318
C15	H33	1.084279
C16	H35	1.091763
C16	C20	1.516819
C16	H36	1.097695
C17	H37	1.082240
C17	C19	1.387556
C18	C19	1.389765
C18	H38	1.082324
C19	H39	1.082212
C20	H42	1.090457
C20	H41	1.090762
C20	H40	1.091017

Solvation input


CPCM Dielectric	-0.03796666Eh
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	-1288.43868360	Eh
Nuclear Repulsion	1808.93289819	Eh
Electronic Energy	-3097.37158180	Eh
One Electron Energy	-5357.17944910	Eh
Two Electron Energy	2259.80786730	Eh
Potential Energy	-2572.41672614	Eh
Kinetic Energy	1283.97804254	Eh
Virial Ratio	2.00347408
Dispersion correction	-0.025032696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.71090	-1.21242	1.49848
y	-14.49013	13.55190	-0.93823
z	-7.40560	5.84812	-1.55748
μ [Debye]			5.98886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4386836	Eh
Final Single Point Energy	-1288.4637163
CPCM Dielectric	-0.03796666	Eh
Nuclear Repulsion	1808.93289819	Eh
Dispersion correction	-0.025032696	Eh

Report data

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