prosulfocarb_CONF273_gas

Title:	prosulfocarb_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366078
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_CONF273_gas
S	0.272148	-0.295001	-0.021616
O	-0.620208	2.096869	-0.667032
N	-2.225062	0.631368	-0.032018
C	-3.276510	1.610475	-0.254900
C	-2.615126	-0.679311	0.446022
C	-3.537294	2.496119	0.956702
C	-2.931768	-1.667865	-0.670376
C	-0.948245	0.996765	-0.287028
C	-4.673014	3.476228	0.703171
C	-3.370523	-3.016956	-0.121409
C	1.772367	0.646474	-0.443835
C	2.956738	-0.234718	-0.182303
C	3.524699	-0.984640	-1.206134
C	3.497232	-0.326996	1.096588
C	4.618963	-1.800868	-0.961350
C	4.590462	-1.141367	1.344750
C	5.155585	-1.879885	0.314714
H	-4.185685	1.065562	-0.523988
H	-3.016675	2.226644	-1.115920
H	-3.492601	-0.549914	1.086081
H	-1.839188	-1.084537	1.100526
H	-3.770270	1.872075	1.824505
H	-2.621973	3.039389	1.198429
H	-3.716420	-1.252913	-1.309328
H	-2.048750	-1.788415	-1.301600
H	-5.609758	2.959215	0.486743
H	-4.844691	4.115454	1.568674
H	-4.451962	4.126184	-0.144857
H	-4.257942	-2.924542	0.507342
H	-3.610392	-3.712109	-0.925107
H	-2.585074	-3.473704	0.482756
H	1.721818	0.948957	-1.488593
H	1.802571	1.548861	0.164572
H	3.108542	-0.926121	-2.204670
H	3.057165	0.246917	1.903377
H	5.053340	-2.375361	-1.769032
H	5.004294	-1.197951	2.342954
H	6.011231	-2.513788	0.506503

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	1.796792
S1	C11	1.820797
O2	C8	1.209231
N3	C5	1.448638
N3	C4	1.453915
N3	C8	1.352334
C4	H18	1.093589
C4	H19	1.090199
C4	C6	1.523270
C5	H20	1.093792
C5	C7	1.524416
C5	H21	1.093007
C6	C9	1.521431
C6	H23	1.091507
C6	H22	1.093979
C7	H25	1.092107
C7	C10	1.521157
C7	H24	1.093674
C9	H27	1.089577
C9	H28	1.091081
C9	H26	1.091619
C10	H30	1.089360
C10	H29	1.091504
C10	H31	1.091130
C11	C12	1.499211
C11	H32	1.088839
C11	H33	1.088749
C12	C14	1.391478
C12	C13	1.390393
C13	C15	1.386925
C13	H34	1.083368
C14	H35	1.083487
C14	C16	1.385618
C15	C17	1.386559
C15	H36	1.082163
C16	C17	1.387713
C16	H37	1.082067
C17	H38	1.082010

Total SCF energy

	Value	Units
Total Energy	-1074.40457545	Eh
Nuclear Repulsion	1299.27309355	Eh
Electronic Energy	-2373.67766900	Eh
One Electron Energy	-4046.45798936	Eh
Two Electron Energy	1672.78032036	Eh
Potential Energy	-2144.98727512	Eh
Kinetic Energy	1070.58269967	Eh
Virial Ratio	2.00356990
Dispersion correction	-0.014875349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.84842	22.22869	-0.61973
y	0.12217	-0.76292	-0.64075
z	2.27778	-2.00094	0.27684
μ [Debye]			2.37255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40457545	Eh
Final Single Point Energy	-1074.4194508
Nuclear Repulsion	1299.27309355	Eh
Dispersion correction	-0.014875349	Eh

Report data

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