prosulfocarb_CONF69_gas

Title:	prosulfocarb_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366057
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_CONF69_gas
S	-0.064824	-1.029255	1.177255
O	-0.183494	1.598216	0.917341
N	-2.000250	0.492599	0.154384
C	-2.691312	1.739929	-0.135496
C	-2.718538	-0.732203	-0.142439
C	-3.485863	2.269995	1.052241
C	-2.709023	-1.099991	-1.624075
C	-0.772137	0.560508	0.714106
C	-4.280659	3.515549	0.687958
C	-1.319395	-1.321471	-2.201888
C	1.619570	-0.510221	1.626780
C	2.582499	-0.656052	0.487505
C	3.373102	-1.794215	0.374982
C	2.685405	0.331780	-0.488579
C	4.245579	-1.950606	-0.691884
C	3.556957	0.177181	-1.554489
C	4.338139	-0.965052	-1.661852
H	-3.362739	1.558610	-0.978487
H	-1.969998	2.486309	-0.467535
H	-3.750011	-0.609750	0.200597
H	-2.314023	-1.556283	0.445375
H	-4.164014	1.492344	1.415007
H	-2.797137	2.490177	1.869910
H	-3.310894	-2.005164	-1.740849
H	-3.226494	-0.325443	-2.197662
H	-4.851326	3.883611	1.539933
H	-3.624947	4.323216	0.359694
H	-4.988271	3.316956	-0.118911
H	-1.380794	-1.588775	-3.256826
H	-0.703094	-0.425519	-2.128383
H	-0.789269	-2.120119	-1.684167
H	1.565671	0.514103	1.993199
H	1.902749	-1.150824	2.462459
H	3.305306	-2.569784	1.128989
H	2.077808	1.224030	-0.408552
H	4.853627	-2.842892	-0.764132
H	3.628497	0.953568	-2.305009
H	5.018219	-1.083515	-2.495096

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	1.818970
S1	C8	1.800596
O2	C8	1.210224
N3	C5	1.450580
N3	C4	1.455139
N3	C8	1.351356
C4	H19	1.089783
C4	H18	1.092852
C4	C6	1.524139
C5	C7	1.526632
C5	H21	1.090076
C5	H20	1.093894
C6	H22	1.093723
C6	H23	1.091516
C6	C9	1.521778
C7	H25	1.093939
C7	H24	1.093263
C7	C10	1.521180
C9	H27	1.090890
C9	H26	1.089492
C9	H28	1.091417
C10	H31	1.089453
C10	H29	1.090007
C10	H30	1.089936
C11	H32	1.089223
C11	C12	1.498815
C11	H33	1.090377
C12	C13	1.390370
C12	C14	1.392531
C13	H34	1.083804
C13	C15	1.387039
C14	H35	1.082446
C14	C16	1.385521
C15	H36	1.082181
C15	C17	1.385901
C16	H37	1.082208
C16	C17	1.387973
C17	H38	1.082053

Total SCF energy

	Value	Units
Total Energy	-1074.40347029	Eh
Nuclear Repulsion	1347.37293342	Eh
Electronic Energy	-2421.77640371	Eh
One Electron Energy	-4142.82514431	Eh
Two Electron Energy	1721.04874060	Eh
Potential Energy	-2144.98841130	Eh
Kinetic Energy	1070.58494101	Eh
Virial Ratio	2.00356677
Dispersion correction	-0.016965705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.81004	16.99497	-0.81508
y	5.63177	-6.04143	-0.40965
z	-7.07508	6.69062	-0.38446
μ [Debye]			2.51622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40347029	Eh
Final Single Point Energy	-1074.420436
Nuclear Repulsion	1347.37293342	Eh
Dispersion correction	-0.016965705	Eh

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