pethoxamid_CONF207_gas

Title:	pethoxamid_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/265160
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF207_gas
Cl	-0.843899	3.893081	-0.087322
O	-2.061494	-1.841495	-0.249095
O	-1.362933	1.731852	2.052653
N	-0.240389	0.248876	0.772531
C	0.565285	-0.069517	-0.354954
C	-0.811410	-0.863022	1.522080
C	0.188049	0.244572	-1.603076
C	1.810959	-0.795488	-0.016794
C	-2.180215	-1.292882	1.035702
C	-0.549945	1.512528	1.183410
C	-1.141574	0.843015	-1.938587
C	1.078072	0.054556	-2.795886
C	2.652834	-0.329617	0.992301
C	2.139642	-1.989595	-0.655796
C	0.250071	2.660294	0.583740
C	-3.234162	-2.433397	-0.744492
C	3.809905	-1.015492	1.324073
C	3.295803	-2.678991	-0.324159
C	4.137650	-2.191326	0.663869
C	-4.328926	-1.446594	-1.115992
H	-0.888849	-0.581001	2.571534
H	-0.118925	-1.703806	1.457355
H	-2.574833	-2.038726	1.743744
H	-2.862747	-0.435141	1.063364
H	-1.034476	1.870197	-2.292527
H	-1.591331	0.275657	-2.756884
H	-1.846070	0.845458	-1.112644
H	0.711074	-0.756163	-3.430352
H	1.065953	0.956128	-3.412931
H	2.111999	-0.161670	-2.539108
H	2.402333	0.580022	1.524453
H	1.467940	-2.389418	-1.404631
H	0.802063	3.128869	1.398290
H	0.949425	2.369232	-0.192831
H	-3.628527	-3.165908	-0.024499
H	-2.933694	-2.994649	-1.631719
H	4.456281	-0.633155	2.103111
H	3.531901	-3.606283	-0.829601
H	5.038292	-2.729929	0.927256
H	-3.969210	-0.710549	-1.835287
H	-4.720964	-0.910053	-0.251700
H	-5.165268	-1.977804	-1.572042

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	1.779567
O2	C16	1.403893
O2	C9	1.402061
O3	C10	1.210221
N4	C6	1.457466
N4	C5	1.421867
N4	C10	1.364354
C5	C8	1.480908
C5	C7	1.341181
C6	C9	1.514916
C6	H22	1.091166
C6	H21	1.089443
C7	C12	1.500348
C7	C11	1.496195
C8	C13	1.394296
C8	C14	1.393645
C9	H23	1.101513
C9	H24	1.096510
C10	C15	1.522168
C11	H26	1.092605
C11	H25	1.091717
C11	H27	1.085589
C12	H28	1.092932
C12	H29	1.092577
C12	H30	1.087057
C13	C17	1.385392
C13	H31	1.083226
C14	C18	1.386347
C14	H32	1.082495
C15	H33	1.089839
C15	H34	1.084839
C16	C20	1.519967
C16	H35	1.100221
C16	H36	1.091997
C17	C19	1.387758
C17	H37	1.082074
C18	C19	1.386623
C18	H38	1.082167
C19	H39	1.081953
C20	H42	1.090703
C20	H41	1.090216
C20	H40	1.090203

Total SCF energy

	Value	Units
Total Energy	-1288.42438869	Eh
Nuclear Repulsion	1781.82592155	Eh
Electronic Energy	-3070.25031024	Eh
One Electron Energy	-5301.88007843	Eh
Two Electron Energy	2231.62976819	Eh
Potential Energy	-2572.45955110	Eh
Kinetic Energy	1284.03516241	Eh
Virial Ratio	2.00341831
Dispersion correction	-0.024086259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.86765	7.52082	0.65317
y	-19.55616	18.20811	-1.34805
z	-9.63771	8.92360	-0.71411
μ [Debye]			4.21802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42438869	Eh
Nuclear Repulsion	1781.82592155	Eh
Dispersion correction	-0.024086259	Eh

Report data

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