prosulfocarb_CONF136_gas

Title:	prosulfocarb_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366113
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_CONF136_gas
S	-0.067052	-1.379568	-0.101552
O	-0.457330	0.880204	-1.420168
N	-2.056198	0.383486	0.095565
C	-2.793065	1.590140	-0.248987
C	-2.559637	-0.396978	1.210863
C	-2.302764	2.832824	0.483036
C	-3.770029	-1.260431	0.868588
C	-0.899902	0.146994	-0.564093
C	-3.145558	4.051874	0.137629
C	-3.503452	-2.312050	-0.196262
C	1.395535	-1.290733	-1.179545
C	2.618280	-0.785702	-0.476840
C	3.567275	-1.677436	0.009939
C	2.825285	0.579677	-0.299292
C	4.704794	-1.219875	0.658358
C	3.961223	1.038418	0.347537
C	4.905092	0.140812	0.827970
H	-3.845532	1.412880	-0.014046
H	-2.738615	1.747641	-1.326260
H	-2.823087	0.298325	2.013776
H	-1.759840	-1.017761	1.616531
H	-2.327909	2.658800	1.562613
H	-1.259652	3.012755	0.218305
H	-4.100428	-1.741278	1.793162
H	-4.600429	-0.621008	0.555539
H	-3.111499	4.265906	-0.931681
H	-4.192353	3.907002	0.410753
H	-2.791110	4.939783	0.659886
H	-2.718923	-3.003409	0.110788
H	-4.402374	-2.895127	-0.395878
H	-3.189471	-1.860016	-1.136871
H	1.547642	-2.307950	-1.541106
H	1.131736	-0.668741	-2.034138
H	3.417584	-2.742799	-0.121321
H	2.092178	1.281948	-0.675450
H	5.435449	-1.927519	1.027785
H	4.113406	2.102425	0.473819
H	5.793794	0.501381	1.329082

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	1.819099
S1	C8	1.799437
O2	C8	1.210922
N3	C4	1.455233
N3	C5	1.451366
N3	C8	1.352072
C4	H19	1.090086
C4	H18	1.092843
C4	C6	1.523324
C5	H21	1.090694
C5	H20	1.094313
C5	C7	1.525697
C6	C9	1.521739
C6	H22	1.093802
C6	H23	1.091119
C7	H25	1.093812
C7	H24	1.093259
C7	C10	1.520155
C9	H28	1.089389
C9	H27	1.091496
C9	H26	1.091052
C10	H31	1.089800
C10	H30	1.089902
C10	H29	1.089836
C11	H32	1.090226
C11	H33	1.089400
C11	C12	1.497984
C12	C13	1.390228
C12	C14	1.392348
C13	H34	1.083806
C13	C15	1.386996
C14	H35	1.082647
C14	C16	1.385347
C15	C17	1.385769
C15	H36	1.082171
C16	C17	1.388309
C16	H37	1.082228
C17	H38	1.082088

Total SCF energy

	Value	Units
Total Energy	-1074.40381582	Eh
Nuclear Repulsion	1332.75297288	Eh
Electronic Energy	-2407.15678870	Eh
One Electron Energy	-4113.55784220	Eh
Two Electron Energy	1706.40105350	Eh
Potential Energy	-2144.98932174	Eh
Kinetic Energy	1070.58550591	Eh
Virial Ratio	2.00356656
Dispersion correction	-0.016284269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.19311	18.46982	-0.72329
y	6.95269	-7.07641	-0.12372
z	3.51608	-2.87066	0.64542
μ [Debye]			2.48398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40381582	Eh
Final Single Point Energy	-1074.42010009
Nuclear Repulsion	1332.75297288	Eh
Dispersion correction	-0.016284269	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License