eptc_CONF31_gas

Title:	eptc_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368196
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF31_gas
S	-1.735869	-0.531611	0.289858
O	-0.720728	1.755843	-0.529507
N	0.809684	0.147313	-0.083755
C	1.910136	1.013342	-0.472488
C	1.135473	-1.189340	0.369600
C	2.434105	1.868323	0.674748
C	1.192000	-2.217311	-0.754255
C	-0.449935	0.634491	-0.168798
C	3.628799	2.710121	0.251056
C	1.580411	-3.595622	-0.241289
C	-3.190887	0.526532	0.056815
C	-4.433247	-0.275525	0.403519
H	1.590973	1.652273	-1.296061
H	2.710687	0.377971	-0.862064
H	0.425367	-1.507538	1.136986
H	2.103501	-1.139757	0.876457
H	1.627999	2.512822	1.029650
H	2.713304	1.224562	1.514065
H	0.218306	-2.260264	-1.246954
H	1.908521	-1.886299	-1.511319
H	3.370288	3.379657	-0.570614
H	3.990749	3.326380	1.073369
H	4.460745	2.086613	-0.081774
H	1.625136	-4.320898	-1.052986
H	2.559604	-3.583618	0.240771
H	0.858628	-3.965814	0.488402
H	-3.097384	1.402998	0.695577
H	-3.218544	0.868599	-0.976190
H	-5.320050	0.343693	0.269009
H	-4.539907	-1.151001	-0.236575
H	-4.419038	-0.614013	1.439248

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	1.814126
S1	C8	1.795490
O2	C8	1.208665
N3	C8	1.353224
N3	C5	1.448555
N3	C4	1.453311
C4	H14	1.093777
C4	H13	1.090124
C4	C6	1.523708
C5	C7	1.524129
C5	H15	1.092878
C5	H16	1.093819
C6	H18	1.093999
C6	C9	1.521655
C6	H17	1.091394
C7	H20	1.093671
C7	C10	1.521098
C7	H19	1.092098
C9	H22	1.089487
C9	H21	1.090985
C9	H23	1.091637
C10	H25	1.091487
C10	H24	1.089439
C10	H26	1.091083
C11	C12	1.518867
C11	H27	1.088555
C11	H28	1.088519
C12	H29	1.089928
C12	H31	1.089730
C12	H30	1.089750

Total SCF energy

	Value	Units
Total Energy	-882.66185056	Eh
Nuclear Repulsion	854.31722105	Eh
Electronic Energy	-1736.97907161	Eh
One Electron Energy	-2902.37575515	Eh
Two Electron Energy	1165.39668354	Eh
Potential Energy	-1762.33440353	Eh
Kinetic Energy	879.67255297	Eh
Virial Ratio	2.00339819
Dispersion correction	-0.011204146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.06578	-8.59165	0.47413
y	-3.34218	2.68524	-0.65694
z	0.66546	-0.47299	0.19247
μ [Debye]			2.11659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66185056	Eh
Final Single Point Energy	-882.67305471
Nuclear Repulsion	854.31722105	Eh
Dispersion correction	-0.011204146	Eh

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