Methiocarb_0c

Title:	Methiocarb_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285252
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C11H16NO2S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

31
Methiocarb_0c
C	-5.538119	0.000351	-0.313112
N	-4.348722	0.000444	0.531210
C	-3.117792	0.000096	0.083134
O	-2.821574	-0.000375	-1.178489
O	-2.167305	0.000223	0.943508
C	-0.795793	-0.000025	0.515738
C	-0.174195	1.211777	0.353721
C	1.169885	1.222901	-0.009104
C	1.860956	2.542079	-0.202426
C	1.835579	-0.000449	-0.183411
S	3.544600	-0.000755	-0.676872
C	4.342809	0.001163	0.943202
C	1.169638	-1.223586	-0.008555
C	1.860444	-2.542994	-0.201267
C	-0.174448	-1.212025	0.354239
H	-6.410342	0.000165	0.332596
H	-5.577499	-0.897147	-0.931551
H	-5.577739	0.897904	-0.931454
H	-4.448272	0.000868	1.534484
H	-0.713459	2.136627	0.511067
H	1.174943	3.369261	-0.029554
H	2.263415	2.625750	-1.211130
H	2.703359	2.650329	0.480334
H	5.414619	0.001106	0.754660
H	4.085221	-0.888879	1.513619
H	4.084985	0.892395	1.511653
H	2.262343	-2.627480	-1.210131
H	1.174413	-3.369960	-0.027430
H	2.703213	-2.650819	0.481100
H	-0.713901	-2.136697	0.511994
H	-3.590908	-0.000376	-1.758878

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.458611
C1	H17	1.090651
C1	H18	1.090650
C1	H16	1.085224
N2	C3	1.309947
N2	H19	1.008201
C3	O4	1.295931
C3	O5	1.282057
O4	H31	0.963704
O5	C6	1.436674
C6	C7	1.371531
C6	C15	1.371530
C7	C8	1.392234
C7	H20	1.082086
C8	C9	1.501727
C8	C10	1.403608
C9	H23	1.089735
C9	H22	1.089246
C9	H21	1.088452
C10	S11	1.778836
C10	C13	1.403608
S11	C12	1.806040
C12	H24	1.088267
C12	H26	1.088074
C12	H25	1.088073
C13	C14	1.501728
C13	C15	1.392236
C14	H29	1.089730
C14	H27	1.089251
C14	H28	1.088453
C15	H30	1.082088

Total SCF energy

	Value	Units
Total Energy	-1032.04133583	Eh
Nuclear Repulsion	1104.36493118	Eh
Electronic Energy	-2136.40626702	Eh
One Electron Energy	-3587.42974436	Eh
Two Electron Energy	1451.02347735	Eh
Potential Energy	-2060.08055800	Eh
Kinetic Energy	1028.03922217	Eh
Virial Ratio	2.00389296
Dispersion correction	-0.012266611	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36221	-4.12886	-5.49108
y	0.00460	-0.00361	0.00099
z	1.48728	-1.27776	0.20952
μ [Debye]			13.96737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1032.04133583	Eh
Final Single Point Energy	-1032.05589602
Nuclear Repulsion	1104.36493118	Eh
Zero point vibrational energy	0.25845193	Eh
Dispersion correction	-0.012266611	Eh


Total enthalpy	-1031.77926884	Eh
Final Gibbs free energy	-1031.8409406	Eh

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