esprocarb_CONF66_gas

Title:	esprocarb_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368086
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_CONF66_gas
S	-0.547796	1.423182	-0.633084
O	0.126022	-1.100966	-0.988894
N	1.635664	0.140785	0.173042
C	2.533988	-1.006340	0.348352
C	3.891271	-0.772987	-0.332901
C	2.643983	-1.386911	1.823936
C	4.822346	-1.964238	-0.120445
C	3.718745	-0.513403	-1.826505
C	1.978871	1.406384	0.803435
C	0.474919	-0.051191	-0.497519
C	2.585902	2.455297	-0.121254
C	-2.045112	0.703915	-1.371724
C	-3.024295	0.215054	-0.348021
C	-3.030949	-1.115120	0.059775
C	-3.940638	1.095582	0.219448
C	-3.937419	-1.552902	1.014160
C	-4.846346	0.659721	1.173295
C	-4.847045	-0.668363	1.574062
H	2.052984	-1.838267	-0.166534
H	4.368523	0.103166	0.124921
H	1.657232	-1.406053	2.285949
H	3.071611	-2.382004	1.932770
H	3.274124	-0.702175	2.394822
H	4.361686	-2.890345	-0.472734
H	5.748442	-1.828922	-0.680204
H	5.095659	-2.102966	0.924987
H	3.066550	0.334516	-2.030963
H	4.681175	-0.308585	-2.297373
H	3.286337	-1.383844	-2.323955
H	1.094423	1.814857	1.298085
H	2.682070	1.190895	1.607486
H	1.927041	2.692743	-0.955148
H	2.756020	3.376906	0.436629
H	3.543474	2.131896	-0.526905
H	-1.738002	-0.084076	-2.057117
H	-2.473721	1.512881	-1.964192
H	-2.318252	-1.806756	-0.369376
H	-3.945511	2.135033	-0.088266
H	-3.933593	-2.591094	1.319983
H	-5.554378	1.357097	1.602140
H	-5.555214	-1.012197	2.316496

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	1.817935
S1	C10	1.799472
O2	C10	1.210457
N3	C10	1.354192
N3	C9	1.454966
N3	C4	1.467520
C4	C6	1.527836
C4	C5	1.536482
C4	H19	1.090218
C5	C7	1.526800
C5	C8	1.525779
C5	H20	1.097732
C6	H23	1.091720
C6	H22	1.088541
C6	H21	1.089725
C7	H26	1.089437
C7	H25	1.090548
C7	H24	1.092698
C8	H28	1.090843
C8	H27	1.089095
C8	H29	1.091834
C9	C11	1.524387
C9	H31	1.089689
C9	H30	1.092601
C11	H32	1.088971
C11	H33	1.090659
C11	H34	1.089075
C12	H36	1.090482
C12	C13	1.498583
C12	H35	1.088582
C13	C15	1.391774
C13	C14	1.391296
C14	C16	1.387152
C14	H37	1.081882
C15	H38	1.084053
C15	C17	1.385679
C16	H39	1.082305
C16	C18	1.386838
C17	H40	1.082382
C17	C18	1.387235
C18	H41	1.082097

Total SCF energy

	Value	Units
Total Energy	-1113.71996014	Eh
Nuclear Repulsion	1488.55544172	Eh
Electronic Energy	-2602.27540187	Eh
One Electron Energy	-4477.03698077	Eh
Two Electron Energy	1874.76157891	Eh
Potential Energy	-2223.40566977	Eh
Kinetic Energy	1109.68570962	Eh
Virial Ratio	2.00363549
Dispersion correction	-0.019578555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.62409	-24.90356	0.72053
y	-3.21491	3.62939	0.41447
z	2.38135	-1.85738	0.52397
μ [Debye]			2.49757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71996014	Eh
Final Single Point Energy	-1113.7395387
Nuclear Repulsion	1488.55544172	Eh
Dispersion correction	-0.019578555	Eh

Report data

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