prosulfocarb_CONF74_gas

Title:	prosulfocarb_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366054
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_CONF74_gas
S	-0.051181	-0.878344	1.139012
O	-0.086203	1.732318	0.702996
N	-1.930602	0.619088	0.014811
C	-2.558250	1.842526	-0.457762
C	-2.658508	-0.620747	-0.174181
C	-3.412930	2.518774	0.606713
C	-2.342112	-1.314587	-1.493810
C	-0.704602	0.699695	0.575319
C	-4.113894	3.756940	0.068192
C	-3.138563	-2.599812	-1.659145
C	1.613202	-0.365770	1.666808
C	2.649432	-0.589596	0.607048
C	2.834443	0.338581	-0.414793
C	3.434105	-1.737409	0.620216
C	3.780313	0.115741	-1.402686
C	4.381746	-1.961504	-0.368059
C	4.555473	-1.035860	-1.384990
H	-3.171296	1.587234	-1.326670
H	-1.788336	2.528422	-0.810191
H	-3.725063	-0.385539	-0.122912
H	-2.475284	-1.298021	0.663668
H	-4.154427	1.809839	0.986922
H	-2.776023	2.786429	1.452196
H	-2.557594	-0.632926	-2.321446
H	-1.272141	-1.528029	-1.536762
H	-3.395028	4.495621	-0.289603
H	-4.776907	3.512341	-0.763706
H	-4.717941	4.235739	0.838230
H	-2.909594	-3.086464	-2.606413
H	-2.912520	-3.311053	-0.863253
H	-4.213721	-2.412475	-1.638949
H	1.553608	0.679984	1.965552
H	1.828877	-0.956898	2.556958
H	2.232424	1.238046	-0.432735
H	3.303942	-2.466849	1.411255
H	3.915909	0.846819	-2.189118
H	4.983823	-2.860413	-0.342333
H	5.294059	-1.207786	-2.156905

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	C8	1.798587
S1	C11	1.819745
O2	C8	1.210384
N3	C4	1.453983
N3	C5	1.450088
N3	C8	1.350460
C4	H19	1.089691
C4	H18	1.093618
C4	C6	1.523449
C5	C7	1.524120
C5	H21	1.092823
C5	H20	1.093385
C6	C9	1.521319
C6	H23	1.091848
C6	H22	1.094059
C7	H24	1.093652
C7	C10	1.521011
C7	H25	1.091898
C9	H28	1.089532
C9	H26	1.091071
C9	H27	1.091544
C10	H29	1.089300
C10	H31	1.091544
C10	H30	1.091056
C11	C12	1.498987
C11	H32	1.089220
C11	H33	1.090099
C12	C13	1.392803
C12	C14	1.390453
C13	C15	1.385735
C13	H34	1.082491
C14	H35	1.083867
C14	C16	1.387418
C15	H36	1.082283
C15	C17	1.388298
C16	H37	1.082218
C16	C17	1.386054
C17	H38	1.082091

Total SCF energy

	Value	Units
Total Energy	-1074.40533070	Eh
Nuclear Repulsion	1325.67822867	Eh
Electronic Energy	-2400.08355937	Eh
One Electron Energy	-4099.37694353	Eh
Two Electron Energy	1699.29338416	Eh
Potential Energy	-2144.98737929	Eh
Kinetic Energy	1070.58204859	Eh
Virial Ratio	2.00357122
Dispersion correction	-0.015656795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.39351	19.56395	-0.82956
y	3.37751	-3.79948	-0.42197
z	-7.22568	6.86664	-0.35904
μ [Debye]			2.53560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4053307	Eh
Final Single Point Energy	-1074.42098749
Nuclear Repulsion	1325.67822867	Eh
Dispersion correction	-0.015656795	Eh

Report data

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