vernolate_CONF33_gas

Title:	vernolate_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365631
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF33_gas
S	-1.173926	-0.896729	-0.868308
O	-1.001856	1.486158	0.260011
N	0.974249	0.419160	-0.017798
C	1.737089	-0.718020	-0.493036
C	1.705545	1.506414	0.611684
C	1.908859	-1.816948	0.549551
C	2.131429	2.590288	-0.370417
C	-0.369959	0.526970	-0.118227
C	2.722779	-2.984023	0.012099
C	2.922281	3.694787	0.315662
C	-2.901359	-0.353774	-0.767091
C	-3.549386	-0.589172	0.588512
C	-3.641354	-2.056408	0.976439
H	2.717133	-0.348742	-0.808008
H	1.279587	-1.124849	-1.398155
H	2.584852	1.076325	1.100063
H	1.091754	1.940131	1.401239
H	2.393546	-1.401312	1.437475
H	0.922932	-2.163357	0.866870
H	2.730455	2.146419	-1.170836
H	1.240295	3.007775	-0.842491
H	3.721293	-2.669741	-0.296973
H	2.843420	-3.761475	0.765581
H	2.238899	-3.440111	-0.853047
H	2.327698	4.186660	1.086621
H	3.824231	3.307129	0.792716
H	3.232147	4.459472	-0.395718
H	-3.413295	-0.923742	-1.546022
H	-2.941519	0.697747	-1.047687
H	-3.006511	-0.024941	1.347560
H	-4.553811	-0.156913	0.549695
H	-2.652933	-2.511146	1.046900
H	-4.129820	-2.176464	1.943507
H	-4.216993	-2.626260	0.244555

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	1.813579
S1	C8	1.798862
O2	C8	1.209297
N3	C8	1.352259
N3	C4	1.449467
N3	C5	1.453672
C4	H15	1.092730
C4	H14	1.093645
C4	C6	1.524512
C5	H16	1.093925
C5	C7	1.523379
C5	H17	1.090067
C6	C9	1.520981
C6	H18	1.093656
C6	H19	1.092128
C7	C10	1.521864
C7	H20	1.093857
C7	H21	1.091453
C9	H23	1.089367
C9	H22	1.091480
C9	H24	1.091162
C10	H25	1.090801
C10	H26	1.091500
C10	H27	1.089413
C11	H29	1.089056
C11	H28	1.092555
C11	C12	1.520859
C12	C13	1.520436
C12	H30	1.090515
C12	H31	1.094177
C13	H32	1.090288
C13	H33	1.090061
C13	H34	1.091671

Total SCF energy

	Value	Units
Total Energy	-921.98030410	Eh
Nuclear Repulsion	969.59990647	Eh
Electronic Energy	-1891.58021057	Eh
One Electron Energy	-3184.85901641	Eh
Two Electron Energy	1293.27880584	Eh
Potential Energy	-1840.75905859	Eh
Kinetic Energy	918.77875449	Eh
Virial Ratio	2.00348457
Dispersion correction	-0.013150881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.71971	-7.00083	0.71887
y	-1.91192	1.48615	-0.42577
z	4.37832	-4.42933	-0.05100
μ [Debye]			2.12763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.9803041	Eh
Final Single Point Energy	-921.99345498
Nuclear Repulsion	969.59990647	Eh
Dispersion correction	-0.013150881	Eh

Report data

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