prosulfocarb_CONF47_gas

Title:	prosulfocarb_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366069
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_CONF47_gas
S	-0.074754	-1.506667	-0.099078
O	-0.244407	0.577758	-1.718033
N	-1.943969	0.377496	-0.241204
C	-2.602261	1.562017	-0.769173
C	-2.573930	-0.293314	0.878509
C	-2.129327	2.849371	-0.105158
C	-3.552812	-1.384679	0.462527
C	-0.777741	-0.008350	-0.803222
C	-2.870018	4.066742	-0.638626
C	-4.222861	-2.029407	1.666139
C	1.514861	-1.552550	-0.983963
C	2.614693	-0.835670	-0.260960
C	2.851422	0.518622	-0.479398
C	3.418363	-1.518857	0.645992
C	3.870296	1.171511	0.197335
C	4.437284	-0.867183	1.323414
C	4.665968	0.482274	1.100793
H	-3.678524	1.436648	-0.621291
H	-2.439183	1.614954	-1.845446
H	-3.095416	0.467493	1.465880
H	-1.810745	-0.701294	1.545437
H	-2.268326	2.775810	0.977385
H	-1.056692	2.959347	-0.274603
H	-4.310080	-0.958051	-0.201313
H	-3.021032	-2.140044	-0.120180
H	-3.944692	3.992353	-0.463093
H	-2.523137	4.980998	-0.158047
H	-2.719134	4.183868	-1.712694
H	-4.777818	-1.297842	2.256056
H	-4.926071	-2.802905	1.359703
H	-3.490180	-2.496432	2.325890
H	1.744660	-2.613429	-1.087713
H	1.349581	-1.148347	-1.981395
H	2.232048	1.061019	-1.181343
H	3.246823	-2.574148	0.823960
H	4.045186	2.223945	0.015235
H	5.054951	-1.414856	2.023182
H	5.462119	0.993238	1.626152

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	1.798600
S1	C11	1.819891
O2	C8	1.210309
N3	C5	1.449343
N3	C4	1.454369
N3	C8	1.350862
C4	H18	1.093585
C4	H19	1.089844
C4	C6	1.523766
C5	H21	1.092562
C5	H20	1.093517
C5	C7	1.523919
C6	H22	1.093906
C6	C9	1.521579
C6	H23	1.091491
C7	H25	1.092206
C7	H24	1.093686
C7	C10	1.520961
C9	H28	1.090920
C9	H27	1.089563
C9	H26	1.091453
C10	H31	1.090965
C10	H29	1.091406
C10	H30	1.089361
C11	H32	1.090429
C11	H33	1.088838
C11	C12	1.498760
C12	C14	1.391112
C12	C13	1.392071
C13	H34	1.081917
C13	C15	1.386483
C14	C16	1.386283
C14	H35	1.083853
C15	H36	1.082296
C15	C17	1.387219
C16	H37	1.082189
C16	C17	1.386683
C17	H38	1.082101

Total SCF energy

	Value	Units
Total Energy	-1074.40539586	Eh
Nuclear Repulsion	1326.71544570	Eh
Electronic Energy	-2401.12084157	Eh
One Electron Energy	-4101.47323201	Eh
Two Electron Energy	1700.35239045	Eh
Potential Energy	-2144.98986399	Eh
Kinetic Energy	1070.58446812	Eh
Virial Ratio	2.00356901
Dispersion correction	-0.015687835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.73415	18.96661	-0.76754
y	8.00671	-8.01485	-0.00814
z	4.64064	-4.01304	0.62760
μ [Debye]			2.52019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40539586	Eh
Final Single Point Energy	-1074.4210837
Nuclear Repulsion	1326.7154457	Eh
Dispersion correction	-0.015687835	Eh

Report data

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