esprocarb_CONF28_gas

Title:	esprocarb_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368108
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF28_gas
S	-0.520420	0.422964	-1.462604
O	0.240732	-1.446802	0.236334
N	1.731127	0.243212	-0.066434
C	2.751543	-0.415278	0.755052
C	3.919196	-0.936500	-0.104093
C	3.203784	0.493394	1.894087
C	4.891877	-1.753325	0.743673
C	3.423657	-1.773055	-1.280167
C	2.055819	1.514407	-0.694922
C	0.558618	-0.399162	-0.279955
C	1.462473	2.732598	-0.000499
C	-1.985495	-0.650020	-1.362719
C	-2.983160	-0.184338	-0.346019
C	-2.928885	-0.634609	0.969847
C	-3.979604	0.717154	-0.706184
C	-3.854025	-0.190237	1.902231
C	-4.904380	1.162934	0.225097
C	-4.843203	0.710066	1.534373
H	2.261354	-1.282447	1.198528
H	4.474164	-0.077740	-0.503123
H	2.344146	0.880326	2.440242
H	3.816183	-0.058646	2.605057
H	3.797301	1.340653	1.543763
H	5.682615	-2.173201	0.121232
H	5.376554	-1.159972	1.518263
H	4.382196	-2.588007	1.230643
H	2.833701	-2.624612	-0.936624
H	2.803351	-1.199154	-1.968450
H	4.266276	-2.163223	-1.852676
H	3.142529	1.600913	-0.715351
H	1.755412	1.496802	-1.745863
H	0.375947	2.678820	0.041039
H	1.837130	2.835801	1.016772
H	1.730433	3.636923	-0.548049
H	-1.644921	-1.665553	-1.167876
H	-2.413722	-0.628852	-2.365534
H	-2.155752	-1.332675	1.262452
H	-4.034263	1.074703	-1.727967
H	-3.802580	-0.551493	2.921179
H	-5.674857	1.861931	-0.073154
H	-5.565630	1.053794	2.263085

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	C12	1.818713
S1	C10	1.799687
O2	C10	1.210436
N3	C4	1.466185
N3	C9	1.454771
N3	C10	1.353888
C4	C6	1.525650
C4	H19	1.090384
C4	C5	1.540525
C5	C8	1.525953
C5	C7	1.527095
C5	H20	1.097581
C6	H23	1.092171
C6	H21	1.089486
C6	H22	1.088696
C7	H24	1.090411
C7	H25	1.089481
C7	H26	1.092524
C8	H29	1.090873
C8	H28	1.089897
C8	H27	1.091430
C9	H30	1.090339
C9	H31	1.093175
C9	C11	1.522587
C11	H32	1.088649
C11	H34	1.090604
C11	H33	1.088972
C12	H35	1.088697
C12	C13	1.498624
C12	H36	1.090626
C13	C14	1.391831
C13	C15	1.391153
C14	H37	1.081965
C14	C16	1.386611
C15	H38	1.083914
C15	C17	1.386079
C16	H39	1.082316
C16	C18	1.387205
C17	C18	1.386736
C17	H40	1.082213
C18	H41	1.082160

Total SCF energy

	Value	Units
Total Energy	-1113.72047234	Eh
Nuclear Repulsion	1489.69644931	Eh
Electronic Energy	-2603.41692165	Eh
One Electron Energy	-4479.32193419	Eh
Two Electron Energy	1875.90501255	Eh
Potential Energy	-2223.40018533	Eh
Kinetic Energy	1109.67971299	Eh
Virial Ratio	2.00364137
Dispersion correction	-0.019550483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.14513	-23.41635	0.72878
y	0.90316	-0.26707	0.63609
z	4.35486	-4.41641	-0.06155
μ [Debye]			2.46374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72047234	Eh
Final Single Point Energy	-1113.74002282
Nuclear Repulsion	1489.69644931	Eh
Dispersion correction	-0.019550483	Eh

Report data

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