prosulfocarb_CONF147_gas

Title:	prosulfocarb_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366109
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_CONF147_gas
S	0.056142	-0.755995	-1.105621
O	-0.628279	-1.100149	1.430005
N	-2.065349	0.149623	0.214056
C	-2.381076	0.869860	-1.005937
C	-2.924501	0.344237	1.376152
C	-1.757303	2.259277	-1.069050
C	-3.840091	-0.840158	1.662077
C	-0.943648	-0.583734	0.381538
C	-2.118585	2.982954	-2.357221
C	-4.767525	-1.189815	0.508350
C	1.473443	-1.680788	-0.438421
C	2.612166	-0.792001	-0.039242
C	3.664069	-0.559477	-0.918471
C	2.634636	-0.180202	1.211500
C	4.719186	0.266862	-0.561191
C	3.687680	0.646346	1.569324
C	4.733419	0.873238	0.685339
H	-3.468620	0.945511	-1.072194
H	-2.082925	0.280003	-1.876309
H	-3.522336	1.238809	1.186902
H	-2.309989	0.556163	2.251771
H	-2.090416	2.843501	-0.206515
H	-0.672600	2.167803	-0.982840
H	-3.231307	-1.704734	1.930699
H	-4.430527	-0.594641	2.549149
H	-3.198441	3.100619	-2.464199
H	-1.676434	3.978004	-2.387511
H	-1.758097	2.438572	-3.231352
H	-5.414400	-2.027994	0.766635
H	-5.413838	-0.350752	0.241663
H	-4.208372	-1.478143	-0.382444
H	1.111168	-2.280034	0.395758
H	1.770393	-2.362400	-1.235860
H	3.660290	-1.031460	-1.894196
H	1.821455	-0.354688	1.903929
H	5.531365	0.434147	-1.256597
H	3.693811	1.113534	2.545541
H	5.555819	1.517145	0.968214

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	1.819104
S1	C8	1.800249
O2	C8	1.210547
N3	C5	1.458247
N3	C4	1.451485
N3	C8	1.350584
C4	C6	1.524321
C4	H18	1.092184
C4	H19	1.092874
C5	H21	1.090526
C5	H20	1.092466
C5	C7	1.524090
C6	H22	1.093731
C6	C9	1.521058
C6	H23	1.091962
C7	C10	1.521013
C7	H24	1.090994
C7	H25	1.093522
C9	H27	1.089284
C9	H28	1.091058
C9	H26	1.091503
C10	H29	1.089818
C10	H30	1.092186
C10	H31	1.090550
C11	H32	1.089125
C11	C12	1.498658
C11	H33	1.090267
C12	C13	1.390543
C12	C14	1.392537
C13	H34	1.083892
C13	C15	1.386996
C14	H35	1.082205
C14	C16	1.385684
C15	C17	1.386265
C15	H36	1.082224
C16	H37	1.082267
C16	C17	1.387977
C17	H38	1.082117

Total SCF energy

	Value	Units
Total Energy	-1074.40423508	Eh
Nuclear Repulsion	1339.00029384	Eh
Electronic Energy	-2413.40452892	Eh
One Electron Energy	-4126.04828662	Eh
Two Electron Energy	1712.64375770	Eh
Potential Energy	-2144.98690417	Eh
Kinetic Energy	1070.58266909	Eh
Virial Ratio	2.00356961
Dispersion correction	-0.016436151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.08955	18.47487	-0.61468
y	8.08824	-7.48426	0.60398
z	-2.07443	1.64746	-0.42697
μ [Debye]			2.44453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40423508	Eh
Final Single Point Energy	-1074.42067123
Nuclear Repulsion	1339.00029384	Eh
Dispersion correction	-0.016436151	Eh

Report data

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