esprocarb_CONF33_gas

Title:	esprocarb_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368104
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_CONF33_gas
S	-0.497240	1.737328	0.509436
O	0.441284	0.249219	-1.457781
N	1.812837	0.424965	0.337007
C	2.905039	-0.316061	-0.313522
C	2.557483	-1.792561	-0.579112
C	3.446524	0.415803	-1.540285
C	3.812842	-2.566490	-0.977964
C	1.911712	-2.446820	0.638187
C	2.070780	0.950896	1.667035
C	0.677828	0.673905	-0.348892
C	2.813028	2.278636	1.661895
C	-1.918969	1.602815	-0.617264
C	-2.824551	0.458990	-0.274437
C	-2.633548	-0.799305	-0.838330
C	-3.867677	0.637766	0.628707
C	-3.468466	-1.853635	-0.501350
C	-4.703272	-0.415313	0.965941
C	-4.504858	-1.666584	0.401390
H	3.705150	-0.319345	0.434880
H	1.850392	-1.835778	-1.410305
H	2.778929	0.330742	-2.394532
H	3.587521	1.474805	-1.322978
H	4.417614	0.013362	-1.825674
H	4.257198	-2.199433	-1.902595
H	4.575692	-2.515409	-0.196368
H	3.578256	-3.620107	-1.132555
H	1.708906	-3.500370	0.442168
H	2.568952	-2.401895	1.510983
H	0.964474	-1.981347	0.907591
H	1.130866	1.043738	2.212436
H	2.646471	0.199447	2.210423
H	3.783526	2.192190	1.171502
H	2.238076	3.045870	1.144013
H	2.987613	2.620759	2.682225
H	-1.535846	1.533558	-1.634090
H	-2.439758	2.556178	-0.521233
H	-1.823947	-0.951520	-1.539404
H	-4.028073	1.612618	1.074586
H	-3.309207	-2.826176	-0.948669
H	-5.511402	-0.257720	1.668278
H	-5.156840	-2.490204	0.661072

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	C10	1.802326
S1	C12	1.819027
O2	C10	1.210763
N3	C9	1.453311
N3	C4	1.471466
N3	C10	1.349324
C4	H19	1.095579
C4	C5	1.539930
C4	C6	1.527671
C5	H20	1.092121
C5	C7	1.527735
C5	C8	1.525415
C6	H23	1.089230
C6	H22	1.090224
C6	H21	1.087500
C7	H26	1.090430
C7	H24	1.089553
C7	H25	1.093363
C8	H28	1.093506
C8	H27	1.090652
C8	H29	1.089267
C9	C11	1.521135
C9	H31	1.091497
C9	H30	1.090651
C11	H32	1.090791
C11	H34	1.090230
C11	H33	1.089688
C12	C13	1.498648
C12	H35	1.088814
C12	H36	1.090571
C13	C15	1.391309
C13	C14	1.392036
C14	H37	1.081725
C14	C16	1.386454
C15	H38	1.083915
C15	C17	1.385973
C16	H39	1.082263
C16	C18	1.387096
C17	H40	1.082214
C17	C18	1.386999
C18	H41	1.082065

Total SCF energy

	Value	Units
Total Energy	-1113.71966744	Eh
Nuclear Repulsion	1503.08709225	Eh
Electronic Energy	-2616.80675969	Eh
One Electron Energy	-4506.17282637	Eh
Two Electron Energy	1889.36606668	Eh
Potential Energy	-2223.40180827	Eh
Kinetic Energy	1109.68214083	Eh
Virial Ratio	2.00363845
Dispersion correction	-0.020030561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.99833	-21.38183	0.61650
y	-7.74262	7.76749	0.02486
z	1.28344	-0.63783	0.64561
μ [Debye]			2.26990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71966744	Eh
Final Single Point Energy	-1113.739698
Nuclear Repulsion	1503.08709225	Eh
Dispersion correction	-0.020030561	Eh

Report data

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