prosulfocarb_CONF134_gas

Title:	prosulfocarb_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366115
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_CONF134_gas
S	-0.160534	-1.512354	1.363272
O	-0.277365	1.110825	1.592119
N	-2.093905	0.182042	0.624558
C	-2.728061	1.489223	0.518655
C	-2.804218	-0.960559	0.083277
C	-2.206411	2.367415	-0.614307
C	-2.813085	-1.028124	-1.441241
C	-0.867980	0.134409	1.191785
C	-2.931502	3.704957	-0.650313
C	-1.426490	-1.094198	-2.063257
C	1.548063	-1.048105	1.772109
C	2.340230	-0.645249	0.564820
C	2.751539	-1.606007	-0.355710
C	2.670266	0.685556	0.337255
C	3.479831	-1.247346	-1.477043
C	3.401903	1.046841	-0.785844
C	3.807694	0.084148	-1.695854
H	-2.612460	2.016913	1.467523
H	-3.798993	1.315205	0.386347
H	-3.831651	-0.924826	0.456255
H	-2.380021	-1.881370	0.483633
H	-1.136260	2.529019	-0.480970
H	-2.330054	1.854153	-1.570590
H	-3.390341	-1.913127	-1.722572
H	-3.365547	-0.175023	-1.845265
H	-2.794374	4.255414	0.281666
H	-2.560229	4.333616	-1.458816
H	-4.004996	3.577061	-0.802260
H	-0.839614	-0.202502	-1.842700
H	-0.861605	-1.949046	-1.692547
H	-1.493651	-1.181059	-3.147555
H	1.527599	-0.266375	2.529010
H	1.965314	-1.945175	2.232742
H	2.493058	-2.646205	-0.194332
H	2.346439	1.442991	1.038122
H	3.794375	-2.006769	-2.180898
H	3.652013	2.087017	-0.949060
H	4.377919	0.367096	-2.570911

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	1.800477
S1	C11	1.817135
O2	C8	1.209331
N3	C8	1.351631
N3	C5	1.450195
N3	C4	1.456740
C4	H19	1.093016
C4	C6	1.525432
C4	H18	1.091866
C5	C7	1.526040
C5	H21	1.090010
C5	H20	1.093622
C6	H22	1.090467
C6	H23	1.092338
C6	C9	1.521865
C7	H25	1.093723
C7	H24	1.093436
C7	C10	1.521156
C9	H27	1.089373
C9	H28	1.091712
C9	H26	1.091051
C10	H31	1.089843
C10	H30	1.089627
C10	H29	1.090042
C11	H32	1.088310
C11	H33	1.091337
C11	C12	1.499122
C12	C13	1.392698
C12	C14	1.389875
C13	H34	1.083913
C13	C15	1.384354
C14	C16	1.388226
C14	H35	1.081567
C15	H36	1.082161
C15	C17	1.388614
C16	C17	1.385483
C16	H37	1.082202
C17	H38	1.082100

Total SCF energy

	Value	Units
Total Energy	-1074.40282402	Eh
Nuclear Repulsion	1376.26504278	Eh
Electronic Energy	-2450.66786681	Eh
One Electron Energy	-4200.70596316	Eh
Two Electron Energy	1750.03809635	Eh
Potential Energy	-2144.99174678	Eh
Kinetic Energy	1070.58892275	Eh
Virial Ratio	2.00356243
Dispersion correction	-0.018221264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.03195	13.33427	-0.69769
y	7.95980	-8.24851	-0.28871
z	-11.72656	11.13230	-0.59426
μ [Debye]			2.44234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40282402	Eh
Final Single Point Energy	-1074.42104529
Nuclear Repulsion	1376.26504278	Eh
Dispersion correction	-0.018221264	Eh

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