prosulfocarb_CONF59_gas

Title:	prosulfocarb_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366063
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_CONF59_gas
S	0.028963	-0.350642	-1.610644
O	-0.131195	1.815504	-0.106124
N	-1.972376	0.509809	-0.069904
C	-2.668656	1.466573	0.776731
C	-2.708441	-0.677482	-0.461825
C	-3.345799	2.580781	-0.011996
C	-2.794016	-1.734870	0.635882
C	-0.718464	0.819866	-0.466051
C	-4.105348	3.533031	0.899437
C	-1.443786	-2.254954	1.103882
C	1.740623	0.267375	-1.612908
C	2.580046	-0.383116	-0.555276
C	3.290678	-1.545052	-0.838446
C	2.643958	0.145513	0.731050
C	4.045819	-2.171938	0.140676
C	3.396095	-0.482162	1.711775
C	4.098997	-1.642449	1.421185
H	-1.967894	1.890912	1.495744
H	-3.413407	0.915669	1.356463
H	-2.266812	-1.112718	-1.358648
H	-3.716019	-0.368002	-0.754824
H	-2.588602	3.128804	-0.575409
H	-4.029661	2.145803	-0.746734
H	-3.351583	-1.335332	1.488024
H	-3.398910	-2.559178	0.248623
H	-4.576391	4.333163	0.329876
H	-4.892387	3.018259	1.453329
H	-3.440253	3.998079	1.628353
H	-0.877511	-2.699076	0.285868
H	-0.829074	-1.459460	1.525052
H	-1.570040	-3.014010	1.875757
H	2.119290	0.039921	-2.609897
H	1.707340	1.350501	-1.507037
H	3.251249	-1.967140	-1.835981
H	2.096031	1.049107	0.963328
H	4.594082	-3.074108	-0.097491
H	3.435500	-0.060215	2.707580
H	4.687729	-2.129482	2.187407

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	1.819816
S1	C8	1.799675
O2	C8	1.210672
N3	C5	1.450880
N3	C4	1.454989
N3	C8	1.351060
C4	H19	1.092812
C4	H18	1.090005
C4	C6	1.523835
C5	H20	1.090302
C5	H21	1.094002
C5	C7	1.526549
C6	H22	1.091380
C6	H23	1.093944
C6	C9	1.521317
C7	H25	1.093321
C7	H24	1.093918
C7	C10	1.520734
C9	H28	1.090843
C9	H27	1.091429
C9	H26	1.089262
C10	H29	1.089522
C10	H31	1.089907
C10	H30	1.089984
C11	H32	1.090464
C11	H33	1.088797
C11	C12	1.498784
C12	C13	1.391143
C12	C14	1.392181
C13	C15	1.386327
C13	H34	1.083877
C14	H35	1.081970
C14	C16	1.386185
C15	C17	1.386683
C15	H36	1.082232
C16	C17	1.387364
C16	H37	1.082229
C17	H38	1.082083

Total SCF energy

	Value	Units
Total Energy	-1074.40363678	Eh
Nuclear Repulsion	1351.73404474	Eh
Electronic Energy	-2426.13768152	Eh
One Electron Energy	-4151.58504192	Eh
Two Electron Energy	1725.44736040	Eh
Potential Energy	-2144.98890171	Eh
Kinetic Energy	1070.58526493	Eh
Virial Ratio	2.00356662
Dispersion correction	-0.017076161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.88089	17.06301	-0.81788
y	1.83872	-2.37187	-0.53315
z	7.95540	-7.85213	0.10327
μ [Debye]			2.49541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40363678	Eh
Final Single Point Energy	-1074.42071294
Nuclear Repulsion	1351.73404474	Eh
Dispersion correction	-0.017076161	Eh

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