prosulfocarb_CONF182_gas

Title:	prosulfocarb_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366096
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_CONF182_gas
S	-0.167111	-1.596688	0.213566
O	-0.385062	0.636641	1.593421
N	-1.909210	0.415742	-0.058674
C	-2.497508	1.706220	0.284284
C	-2.494119	-0.316280	-1.166981
C	-1.685810	2.905828	-0.194682
C	-3.810829	-1.010016	-0.829846
C	-0.851003	0.003166	0.674221
C	-1.416893	2.912857	-1.692202
C	-3.703224	-2.058106	0.266279
C	1.376786	-1.537918	1.172583
C	2.449937	-0.728766	0.508511
C	3.117161	-1.232281	-0.605626
C	2.798248	0.529262	0.987073
C	4.114891	-0.499157	-1.225624
C	3.799197	1.265164	0.367299
C	4.459436	0.754999	-0.739394
H	-2.638965	1.765249	1.364286
H	-3.493092	1.732255	-0.163886
H	-1.773171	-1.044648	-1.541315
H	-2.654705	0.385032	-1.989381
H	-2.238808	3.806678	0.085990
H	-0.742946	2.941891	0.351721
H	-4.559145	-0.261803	-0.552046
H	-4.180760	-1.470214	-1.750065
H	-2.343057	2.892955	-2.270866
H	-0.869478	3.808464	-1.985054
H	-0.812339	2.056564	-1.993953
H	-4.672167	-2.520964	0.453745
H	-3.003003	-2.849424	-0.001816
H	-3.361878	-1.623830	1.205976
H	1.148727	-1.173600	2.172609
H	1.674947	-2.584079	1.261144
H	2.848749	-2.208282	-0.993487
H	2.277729	0.936276	1.843706
H	4.625824	-0.905948	-2.088807
H	4.061171	2.242318	0.752116
H	5.239773	1.329669	-1.221293

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	1.799846
S1	C11	1.818457
O2	C8	1.209678
N3	C8	1.351723
N3	C4	1.459126
N3	C5	1.451316
C4	H19	1.092118
C4	H18	1.090825
C4	C6	1.525556
C5	H21	1.092688
C5	H20	1.091060
C5	C7	1.525993
C6	C9	1.521490
C6	H22	1.093670
C6	H23	1.090344
C7	H24	1.094062
C7	H25	1.093359
C7	C10	1.520382
C9	H27	1.089742
C9	H26	1.092258
C9	H28	1.090769
C10	H31	1.090020
C10	H29	1.090060
C10	H30	1.090123
C11	H33	1.091419
C11	H32	1.088481
C11	C12	1.499124
C12	C14	1.390315
C12	C13	1.392845
C13	C15	1.384678
C13	H34	1.084001
C14	C16	1.388370
C14	H35	1.081860
C15	H36	1.082412
C15	C17	1.388538
C16	H37	1.082379
C16	C17	1.385985
C17	H38	1.082311

Total SCF energy

	Value	Units
Total Energy	-1074.40239597	Eh
Nuclear Repulsion	1366.87703434	Eh
Electronic Energy	-2441.27943031	Eh
One Electron Energy	-4181.94913883	Eh
Two Electron Energy	1740.66970852	Eh
Potential Energy	-2144.98198273	Eh
Kinetic Energy	1070.57958676	Eh
Virial Ratio	2.00357078
Dispersion correction	-0.017582651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.62527	14.97404	-0.65123
y	6.51139	-6.49544	0.01595
z	-6.45416	5.75866	-0.69549
μ [Debye]			2.42215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40239597	Eh
Final Single Point Energy	-1074.41997862
Nuclear Repulsion	1366.87703434	Eh
Dispersion correction	-0.017582651	Eh

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