prosulfocarb_CONF195_gas

Title:	prosulfocarb_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366093
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_CONF195_gas
S	-0.177963	-1.381381	1.232251
O	-0.171824	1.250078	1.449231
N	-2.070960	0.373754	0.584009
C	-2.651456	1.701221	0.439464
C	-2.794448	-0.776031	0.074550
C	-2.187483	2.467294	-0.794744
C	-2.485837	-1.134762	-1.375472
C	-0.819080	0.294293	1.089823
C	-2.835367	3.842178	-0.869530
C	-3.201280	-2.408950	-1.797851
C	1.527182	-1.001996	1.730810
C	2.407837	-0.616579	0.580230
C	2.830324	0.696816	0.412521
C	2.822465	-1.577862	-0.338194
C	3.657731	1.039935	-0.647744
C	3.645986	-1.237011	-1.397568
C	4.067527	0.076528	-1.555265
H	-2.424144	2.283000	1.334266
H	-3.737013	1.578530	0.413865
H	-3.861026	-0.566224	0.185190
H	-2.607597	-1.641222	0.716866
H	-1.101704	2.569356	-0.765412
H	-2.425057	1.896864	-1.695795
H	-2.779969	-0.309043	-2.027801
H	-1.407085	-1.256694	-1.492983
H	-2.504057	4.385705	-1.753803
H	-3.923733	3.772406	-0.917398
H	-2.582021	4.448478	0.001507
H	-2.881571	-3.259711	-1.194170
H	-4.283887	-2.317911	-1.692659
H	-2.993691	-2.650852	-2.839520
H	1.501110	-0.231653	2.499417
H	1.878896	-1.923382	2.198089
H	2.503437	1.455600	1.110521
H	2.493094	-2.604141	-0.223354
H	3.980350	2.066348	-0.764210
H	3.962500	-1.996672	-2.100422
H	4.713398	0.345012	-2.380890

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	1.816594
S1	C8	1.799778
O2	C8	1.208983
N3	C4	1.456035
N3	C5	1.450858
N3	C8	1.352540
C4	C6	1.524929
C4	H19	1.092768
C4	H18	1.091242
C5	C7	1.525284
C5	H21	1.093635
C5	H20	1.092634
C6	H23	1.092577
C6	C9	1.521727
C6	H22	1.090960
C7	H25	1.091963
C7	H24	1.092638
C7	C10	1.521124
C9	H26	1.089553
C9	H27	1.091650
C9	H28	1.091095
C10	H31	1.089350
C10	H30	1.091509
C10	H29	1.091072
C11	C12	1.499311
C11	H33	1.091332
C11	H32	1.088515
C12	C14	1.392654
C12	C13	1.389830
C13	H34	1.081579
C13	C15	1.387982
C14	C16	1.384428
C14	H35	1.083938
C15	C17	1.385525
C15	H36	1.082207
C16	C17	1.388506
C16	H37	1.082252
C17	H38	1.082077

Total SCF energy

	Value	Units
Total Energy	-1074.40373875	Eh
Nuclear Repulsion	1349.48271426	Eh
Electronic Energy	-2423.88645301	Eh
One Electron Energy	-4147.10075507	Eh
Two Electron Energy	1723.21430206	Eh
Potential Energy	-2144.98786366	Eh
Kinetic Energy	1070.58412492	Eh
Virial Ratio	2.00356778
Dispersion correction	-0.016421738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.70081	15.96694	-0.73387
y	5.46150	-5.74487	-0.28337
z	-11.16221	10.62603	-0.53618
μ [Debye]			2.41987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40373875	Eh
Final Single Point Energy	-1074.42016049
Nuclear Repulsion	1349.48271426	Eh
Dispersion correction	-0.016421738	Eh

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