prosulfocarb_CONF144_gas

Title:	prosulfocarb_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366111
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF144_gas
S	-0.067117	-0.929655	1.046914
O	-0.047662	1.704389	0.801124
N	-1.923775	0.691326	0.051371
C	-2.486407	1.968963	-0.368310
C	-2.652621	-0.520817	-0.272210
C	-3.124861	2.759298	0.767657
C	-2.319139	-1.084707	-1.648342
C	-0.690325	0.698567	0.602028
C	-4.259841	2.025296	1.465925
C	-3.114083	-2.347527	-1.944862
C	1.613729	-0.486943	1.585401
C	2.620718	-0.548719	0.476914
C	3.293578	-1.735682	0.204967
C	2.898404	0.572121	-0.300228
C	4.224703	-1.806133	-0.819475
C	3.829555	0.502953	-1.325149
C	4.495634	-0.684697	-1.588871
H	-3.232249	1.753950	-1.137275
H	-1.709564	2.568609	-0.843458
H	-3.718544	-0.290078	-0.213490
H	-2.481611	-1.276409	0.498570
H	-2.352795	3.031270	1.489164
H	-3.495912	3.698651	0.348298
H	-2.525599	-0.326611	-2.409148
H	-1.248781	-1.294015	-1.699964
H	-5.061062	1.767457	0.770060
H	-3.912796	1.103546	1.934316
H	-4.697768	2.640427	2.251666
H	-2.884822	-2.734431	-2.937032
H	-2.887412	-3.136299	-1.226002
H	-4.189436	-2.164381	-1.905362
H	1.569341	0.500326	2.042440
H	1.853424	-1.206437	2.369125
H	3.089140	-2.616225	0.802819
H	2.378997	1.499920	-0.101279
H	4.741147	-2.736831	-1.014752
H	4.037017	1.383081	-1.919600
H	5.223712	-0.735649	-2.387801

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	C8	1.799283
S1	C11	1.819672
O2	C8	1.210096
N3	C4	1.457753
N3	C5	1.450935
N3	C8	1.350805
C4	H19	1.090333
C4	C6	1.524032
C4	H18	1.092620
C5	C7	1.524113
C5	H21	1.092825
C5	H20	1.092191
C6	H23	1.093584
C6	H22	1.091159
C6	C9	1.521354
C7	H24	1.093691
C7	C10	1.521373
C7	H25	1.091852
C9	H26	1.092092
C9	H27	1.090621
C9	H28	1.089750
C10	H29	1.089338
C10	H31	1.091552
C10	H30	1.091009
C11	C12	1.498862
C11	H32	1.088832
C11	H33	1.090573
C12	C14	1.391884
C12	C13	1.391250
C13	C15	1.386160
C13	H34	1.083779
C14	C16	1.386467
C14	H35	1.081746
C15	H36	1.082149
C15	C17	1.386720
C16	H37	1.082145
C16	C17	1.386983
C17	H38	1.082120

Total SCF energy

	Value	Units
Total Energy	-1074.40433172	Eh
Nuclear Repulsion	1340.56501590	Eh
Electronic Energy	-2414.96934762	Eh
One Electron Energy	-4129.20189858	Eh
Two Electron Energy	1714.23255096	Eh
Potential Energy	-2144.99180482	Eh
Kinetic Energy	1070.58747310	Eh
Virial Ratio	2.00356520
Dispersion correction	-0.016451749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.22125	19.43126	-0.78999
y	1.37197	-1.72889	-0.35692
z	-5.27449	4.85973	-0.41476
μ [Debye]			2.44265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40433172	Eh
Final Single Point Energy	-1074.42078347
Nuclear Repulsion	1340.5650159	Eh
Dispersion correction	-0.016451749	Eh

Report data

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