PROSULFOCARB_1

Title:	PROSULFOCARB_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285543
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H22NOS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
PROSULFOCARB_1
S	-0.456707	0.137428	0.045920
O	1.066489	-1.750039	-0.851104
N	2.194290	0.078117	-0.056204
C	3.504467	-0.496618	-0.397078
C	2.196748	1.409209	0.573723
C	4.042630	-1.434235	0.678681
C	2.203639	2.540037	-0.445960
C	1.078359	-0.555478	-0.307127
C	5.420546	-1.967562	0.310992
C	2.226488	3.898314	0.241903
C	-1.618153	-1.190144	-0.440756
C	-3.000407	-0.672059	-0.155111
C	-3.698440	0.032631	-1.129814
C	-3.583334	-0.882755	1.089775
C	-4.969458	0.515598	-0.864321
C	-4.854472	-0.399709	1.354399
C	-5.547508	0.300160	0.377877
H	4.179869	0.345566	-0.541817
H	3.447581	-0.986531	-1.374236
H	3.082996	1.449070	1.208189
H	1.334032	1.481116	1.236566
H	4.086192	-0.893466	1.626490
H	3.347248	-2.264261	0.837064
H	3.073732	2.435901	-1.099032
H	1.320091	2.455022	-1.082649
H	6.140353	-1.156475	0.194254
H	5.794166	-2.631971	1.087694
H	5.396721	-2.531268	-0.623133
H	3.113429	4.013872	0.866641
H	2.233718	4.700453	-0.493679
H	1.348798	4.036969	0.874812
H	-1.471472	-1.398950	-1.497211
H	-1.385548	-2.076338	0.144106
H	-3.251824	0.196563	-2.103913
H	-3.046491	-1.434859	1.852791
H	-5.511079	1.055758	-1.629507
H	-5.306344	-0.574250	2.321856
H	-6.541820	0.674157	0.583589
H	1.949698	-2.106159	-0.996649

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C11	1.829825
S1	C8	1.720810
O2	C8	1.312642
O2	H39	0.963360
N3	C5	1.472624
N3	C4	1.470741
N3	C8	1.307558
C4	C6	1.525124
C4	H19	1.094572
C4	H18	1.089216
C5	C7	1.522686
C5	H20	1.090675
C5	H21	1.090326
C6	C9	1.522592
C6	H23	1.094342
C6	H22	1.092095
C7	C10	1.522693
C7	H24	1.092890
C7	H25	1.092363
C9	H28	1.091294
C9	H26	1.090693
C9	H27	1.088254
C10	H29	1.091016
C10	H31	1.090935
C10	H30	1.088375
C11	C12	1.503540
C11	H33	1.086972
C11	H32	1.086836
C12	C14	1.390661
C12	C13	1.390642
C13	C15	1.385363
C13	H34	1.084070
C14	C16	1.385334
C14	H35	1.084072
C15	C17	1.386943
C15	H36	1.081959
C16	C17	1.386979
C16	H37	1.081955
C17	H38	1.082057

Total SCF energy

	Value	Units
Total Energy	-1074.76622406	Eh
Nuclear Repulsion	1319.59918656	Eh
Electronic Energy	-2394.36541062	Eh
One Electron Energy	-4067.85671826	Eh
Two Electron Energy	1673.49130763	Eh
Potential Energy	-2145.68133756	Eh
Kinetic Energy	1070.91511349	Eh
Virial Ratio	2.00359609
Dispersion correction	-0.015539726	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.77845	-21.16152	2.61693
y	4.83136	-5.27440	-0.44304
z	1.36325	-1.59308	-0.22983
μ [Debye]			6.77160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.76622406	Eh
Final Single Point Energy	-1074.78178924
Nuclear Repulsion	1319.59918656	Eh
Zero point vibrational energy	0.34304121	Eh
Dispersion correction	-0.015539726	Eh


Total enthalpy	-1074.41889388	Eh
Final Gibbs free energy	-1074.48451076	Eh

Report data

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