prosulfocarb_CONF316_gas

Title:	prosulfocarb_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366074
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_CONF316_gas
S	0.301348	-0.193617	-0.353558
O	-0.557218	2.229097	0.210665
N	-2.164432	0.811622	-0.523781
C	-3.184888	1.835958	-0.354157
C	-2.560036	-0.520710	-0.935747
C	-3.707570	1.982630	1.070996
C	-2.911681	-1.470923	0.205460
C	-0.895044	1.136252	-0.181567
C	-4.756299	3.080727	1.166923
C	-3.248216	-2.861056	-0.311791
C	1.801021	0.713949	0.142059
C	2.952262	-0.243860	0.081269
C	3.688352	-0.392169	-1.089488
C	3.291641	-1.013570	1.189126
C	4.749704	-1.281879	-1.149327
C	4.352091	-1.904344	1.132804
C	5.085109	-2.039737	-0.037032
H	-4.008924	1.588585	-1.027762
H	-2.781366	2.791765	-0.691677
H	-1.769635	-0.960433	-1.550763
H	-3.418749	-0.415931	-1.603284
H	-4.133379	1.035562	1.410558
H	-2.872477	2.208510	1.735901
H	-2.070911	-1.524486	0.900318
H	-3.757836	-1.070411	0.768403
H	-5.125712	3.186102	2.186324
H	-4.347240	4.046208	0.866125
H	-5.616030	2.873087	0.527478
H	-2.401241	-3.302753	-0.838908
H	-3.512865	-3.533145	0.503459
H	-4.091695	-2.838095	-1.004041
H	1.944686	1.555978	-0.532489
H	1.660086	1.109088	1.146527
H	3.428684	0.197184	-1.960705
H	2.720811	-0.911853	2.104281
H	5.317046	-1.381936	-2.065285
H	4.608129	-2.492388	2.004329
H	5.915145	-2.732483	-0.081476

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	1.797077
S1	C11	1.821629
O2	C8	1.209249
N3	C5	1.449595
N3	C4	1.455805
N3	C8	1.354194
C4	H19	1.091016
C4	H18	1.092690
C4	C6	1.525048
C5	H21	1.092690
C5	C7	1.526077
C5	H20	1.093771
C6	H22	1.092499
C6	H23	1.091101
C6	C9	1.521464
C7	H24	1.092058
C7	C10	1.520945
C7	H25	1.092379
C9	H27	1.090854
C9	H26	1.089380
C9	H28	1.091394
C10	H30	1.089209
C10	H31	1.091418
C10	H29	1.091016
C11	C12	1.498816
C11	H33	1.088556
C11	H32	1.088424
C12	C13	1.390862
C12	C14	1.391035
C13	H34	1.083413
C13	C15	1.386230
C14	C16	1.386075
C14	H35	1.083375
C15	C17	1.387100
C15	H36	1.082066
C16	C17	1.387142
C16	H37	1.082085
C17	H38	1.082050

Total SCF energy

	Value	Units
Total Energy	-1074.40349012	Eh
Nuclear Repulsion	1305.36733180	Eh
Electronic Energy	-2379.77082192	Eh
One Electron Energy	-4058.65179319	Eh
Two Electron Energy	1678.88097127	Eh
Potential Energy	-2144.98733425	Eh
Kinetic Energy	1070.58384414	Eh
Virial Ratio	2.00356782
Dispersion correction	-0.015217393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.98411	22.37022	-0.61389
y	-0.84365	0.17979	-0.66386
z	2.73801	-2.89728	-0.15928
μ [Debye]			2.33367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40349012	Eh
Final Single Point Energy	-1074.41870751
Nuclear Repulsion	1305.3673318	Eh
Dispersion correction	-0.015217393	Eh

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