prosulfocarb_CONF106_gas

Title:	prosulfocarb_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366122
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_CONF106_gas
S	-0.168377	-1.816507	0.127856
O	-0.298022	0.311147	1.666871
N	-1.877460	0.230420	0.039170
C	-2.372104	1.561855	0.364454
C	-2.479796	-0.460761	-1.087544
C	-1.833520	2.645093	-0.566470
C	-3.463963	-1.559518	-0.695999
C	-0.812878	-0.244229	0.725803
C	-0.316904	2.774068	-0.573533
C	-4.633355	-1.066185	0.142520
C	1.459900	-1.757385	0.933286
C	2.361488	-0.713100	0.344054
C	2.759134	0.386547	1.094598
C	2.810338	-0.827708	-0.969226
C	3.592993	1.350841	0.546208
C	3.641808	0.133623	-1.518813
C	4.034307	1.229320	-0.761485
H	-2.105552	1.787334	1.395420
H	-3.462946	1.542790	0.315777
H	-1.699366	-0.869209	-1.734135
H	-2.997463	0.291595	-1.686570
H	-2.191615	2.467994	-1.585669
H	-2.285182	3.591665	-0.256121
H	-3.834823	-2.013108	-1.619154
H	-2.936480	-2.353144	-0.161578
H	0.076094	2.946889	0.427750
H	0.169084	1.878005	-0.960469
H	-0.006316	3.606804	-1.205069
H	-5.198627	-0.287936	-0.374495
H	-5.325021	-1.878737	0.363356
H	-4.297838	-0.658980	1.096684
H	1.321828	-1.617276	2.003810
H	1.865430	-2.759500	0.780734
H	2.403580	0.495709	2.110176
H	2.496318	-1.673464	-1.569851
H	3.891205	2.203066	1.142800
H	3.983233	0.030118	-2.540550
H	4.681052	1.983279	-1.190579

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	1.817553
S1	C8	1.801383
O2	C8	1.207944
N3	C8	1.352809
N3	C4	1.457121
N3	C5	1.452592
C4	H18	1.088477
C4	H19	1.092094
C4	C6	1.526465
C5	H20	1.092694
C5	C7	1.526158
C5	H21	1.092177
C6	H23	1.093761
C6	C9	1.522107
C6	H22	1.094698
C7	H24	1.093387
C7	H25	1.092560
C7	C10	1.521174
C9	H26	1.089441
C9	H28	1.090299
C9	H27	1.090336
C10	H29	1.092020
C10	H31	1.090329
C10	H30	1.089684
C11	H33	1.091770
C11	H32	1.088447
C11	C12	1.500195
C12	C13	1.389483
C12	C14	1.392590
C13	C15	1.387774
C13	H34	1.081542
C14	C16	1.384755
C14	H35	1.083818
C15	H36	1.082192
C15	C17	1.385491
C16	H37	1.082234
C16	C17	1.388580
C17	H38	1.082061

Total SCF energy

	Value	Units
Total Energy	-1074.40148705	Eh
Nuclear Repulsion	1386.91058812	Eh
Electronic Energy	-2461.31207517	Eh
One Electron Energy	-4222.09312301	Eh
Two Electron Energy	1760.78104785	Eh
Potential Energy	-2144.99014897	Eh
Kinetic Energy	1070.58866192	Eh
Virial Ratio	2.00356143
Dispersion correction	-0.018804516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.89807	14.27481	-0.62326
y	8.21644	-8.13685	0.07959
z	-5.03830	4.32330	-0.71501
μ [Debye]			2.41942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40148705	Eh
Final Single Point Energy	-1074.42029157
Nuclear Repulsion	1386.91058812	Eh
Dispersion correction	-0.018804516	Eh

Report data

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