prosulfocarb_CONF41_gas

Title:	prosulfocarb_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366070
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_CONF41_gas
S	-0.133342	-1.558010	0.590952
O	-0.454807	-0.442393	-1.777019
N	-1.979380	0.181499	-0.217707
C	-2.624832	1.113256	-1.134049
C	-2.475963	0.120639	1.146781
C	-2.205602	2.564289	-0.916569
C	-3.357410	-1.088870	1.445147
C	-0.896669	-0.503032	-0.652423
C	-0.716766	2.821667	-1.093482
C	-4.598705	-1.176952	0.570970
C	1.458834	-1.879343	-0.230229
C	2.454082	-0.783358	0.004244
C	2.608285	0.253266	-0.911696
C	3.229014	-0.776299	1.160733
C	3.512524	1.277054	-0.669234
C	4.134476	0.244362	1.402509
C	4.276748	1.277900	0.487810
H	-3.705713	1.020877	-1.008648
H	-2.396732	0.807111	-2.153192
H	-3.049022	1.034408	1.318370
H	-1.638875	0.157361	1.847951
H	-2.774430	3.174817	-1.623345
H	-2.519105	2.896006	0.078265
H	-2.772599	-2.005773	1.345688
H	-3.648493	-1.030256	2.497328
H	-0.494182	3.882551	-0.978176
H	-0.121132	2.284240	-0.355463
H	-0.372522	2.511681	-2.079787
H	-4.338676	-1.293441	-0.481448
H	-5.209949	-2.035413	0.848298
H	-5.223287	-0.286686	0.667361
H	1.803408	-2.820830	0.199192
H	1.267282	-2.045750	-1.288710
H	2.011385	0.261790	-1.813466
H	3.120799	-1.577828	1.882320
H	3.620606	2.076602	-1.390521
H	4.730004	0.233053	2.306015
H	4.982566	2.076474	0.674762

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	1.820060
S1	C8	1.800452
O2	C8	1.209808
N3	C4	1.457553
N3	C8	1.352710
N3	C5	1.453316
C4	H18	1.092045
C4	H19	1.088305
C4	C6	1.525958
C5	H21	1.092568
C5	C7	1.526068
C5	H20	1.092160
C6	H23	1.094539
C6	C9	1.521241
C6	H22	1.093546
C7	H24	1.092066
C7	H25	1.093275
C7	C10	1.520775
C9	H26	1.090098
C9	H28	1.089676
C9	H27	1.090082
C10	H30	1.089718
C10	H29	1.090307
C10	H31	1.091773
C11	H32	1.090656
C11	C12	1.498893
C11	H33	1.088469
C12	C14	1.392134
C12	C13	1.391874
C13	C15	1.387292
C13	H34	1.081458
C14	C16	1.385664
C14	H35	1.083904
C15	C17	1.386647
C15	H36	1.082226
C16	C17	1.387486
C16	H37	1.082176
C17	H38	1.082058

Total SCF energy

	Value	Units
Total Energy	-1074.40261294	Eh
Nuclear Repulsion	1371.32579888	Eh
Electronic Energy	-2445.72841182	Eh
One Electron Energy	-4190.79423876	Eh
Two Electron Energy	1745.06582694	Eh
Potential Energy	-2144.98936133	Eh
Kinetic Energy	1070.58674839	Eh
Virial Ratio	2.00356427
Dispersion correction	-0.018109828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.82492	15.19346	-0.63147
y	9.05666	-8.67613	0.38052
z	0.78627	-0.12534	0.66094
μ [Debye]			2.51675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40261294	Eh
Final Single Point Energy	-1074.42072277
Nuclear Repulsion	1371.32579888	Eh
Dispersion correction	-0.018109828	Eh

Report data

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