molinate_CONF13_gas

Title:	molinate_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/258882
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

29
molinate_CONF13_gas
S	1.677626	-0.772969	-0.560034
O	1.003523	1.689512	0.110417
N	-0.643784	0.470759	-0.860095
C	-2.113312	-1.115292	1.034845
C	-3.094242	0.041671	0.816901
C	-1.573205	-1.780247	-0.229795
C	-2.421692	1.398004	0.611289
C	-1.146218	-0.804446	-1.332022
C	-1.623918	1.529899	-0.677780
C	0.608124	0.658567	-0.381538
C	3.197248	-0.116235	0.177466
C	3.199469	-0.143518	1.694112
H	-1.276875	-0.757892	1.642519
H	-2.596010	-1.891067	1.633486
H	-3.766351	-0.181649	-0.019540
H	-3.738212	0.121043	1.695477
H	-2.334033	-2.441792	-0.653387
H	-0.734227	-2.421134	0.046776
H	-1.761203	1.600788	1.458818
H	-3.178758	2.187406	0.617718
H	-0.414577	-1.274629	-1.993138
H	-2.002760	-0.574080	-1.967408
H	-2.297993	1.498496	-1.537778
H	-1.115444	2.491473	-0.706788
H	3.987866	-0.750662	-0.226330
H	3.357965	0.890664	-0.204266
H	2.433552	0.515395	2.097192
H	3.024877	-1.149904	2.072414
H	4.165233	0.195639	2.073154

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.812307
S1	C10	1.795826
O2	C10	1.208804
N3	C9	1.454537
N3	C8	1.449587
N3	C10	1.353352
C4	C5	1.532412
C4	C6	1.527480
C4	H13	1.093906
C4	H14	1.092335
C5	C7	1.527822
C5	H15	1.096009
C5	H16	1.092196
C6	C8	1.532778
C6	H17	1.093586
C6	H18	1.091381
C7	C9	1.521689
C7	H20	1.093776
C7	H19	1.093468
C8	H21	1.092449
C8	H22	1.091077
C9	H23	1.093142
C9	H24	1.088123
C11	C12	1.516893
C11	H25	1.091158
C11	H26	1.088758
C12	H29	1.091513
C12	H28	1.089223
C12	H27	1.087782

Total SCF energy

	Value	Units
Total Energy	-881.45283292	Eh
Nuclear Repulsion	881.90337224	Eh
Electronic Energy	-1763.35620515	Eh
One Electron Energy	-2956.46918699	Eh
Two Electron Energy	1193.11298183	Eh
Potential Energy	-1759.97067874	Eh
Kinetic Energy	878.51784582	Eh
Virial Ratio	2.00334084
Dispersion correction	-0.012459825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.16518	6.49573	-0.66945
y	-2.01894	1.46563	-0.55331
z	5.80357	-5.93235	-0.12877
μ [Debye]			2.23173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.45283292	Eh
Nuclear Repulsion	881.90337224	Eh
Dispersion correction	-0.012459825	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License