prosulfocarb_CONF233_gas

Title:	prosulfocarb_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366082
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_CONF233_gas
S	-0.338269	-1.595971	1.409592
O	-0.271925	1.006045	1.761599
N	-2.055455	0.285781	0.566991
C	-2.538798	1.650380	0.391046
C	-2.885210	-0.796290	0.070110
C	-2.048480	2.360075	-0.870874
C	-2.854304	-0.993138	-1.442445
C	-0.907981	0.109622	1.261642
C	-0.541450	2.538648	-0.981481
C	-1.475012	-1.305436	-2.001064
C	1.416923	-1.244312	1.724118
C	2.096974	-0.621471	0.540419
C	2.207621	-1.318424	-0.660350
C	2.614701	0.665307	0.617990
C	2.826636	-0.742660	-1.756842
C	3.238068	1.243594	-0.478933
C	3.345052	0.542738	-1.669105
H	-2.260162	2.233568	1.268824
H	-3.630693	1.606450	0.373816
H	-3.912816	-0.599979	0.390407
H	-2.602692	-1.729020	0.558940
H	-2.420371	1.840341	-1.756928
H	-2.530252	3.342475	-0.880884
H	-3.541741	-1.811679	-1.673516
H	-3.269746	-0.112689	-1.938285
H	-0.014037	1.586691	-1.039665
H	-0.294425	3.098857	-1.883686
H	-0.136093	3.078722	-0.127314
H	-0.756375	-0.518506	-1.772620
H	-1.078327	-2.230921	-1.584607
H	-1.511241	-1.413116	-3.085105
H	1.508035	-0.626295	2.615319
H	1.843524	-2.222866	1.953787
H	1.789982	-2.315159	-0.740566
H	2.515600	1.224795	1.538479
H	2.903812	-1.296674	-2.683308
H	3.632814	2.248245	-0.403054
H	3.827383	0.994293	-2.526163

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	1.817495
S1	C8	1.804303
O2	C8	1.207517
N3	C8	1.352874
N3	C4	1.458324
N3	C5	1.451297
C4	H19	1.092914
C4	H18	1.090064
C4	C6	1.528568
C5	C7	1.525623
C5	H20	1.094122
C5	H21	1.090301
C6	C9	1.521598
C6	H23	1.094219
C6	H22	1.092483
C7	H25	1.092538
C7	C10	1.520537
C7	H24	1.093605
C9	H27	1.090335
C9	H26	1.089850
C9	H28	1.088851
C10	H30	1.089641
C10	H29	1.089901
C10	H31	1.089978
C11	H33	1.091927
C11	H32	1.088341
C11	C12	1.500514
C12	C14	1.389193
C12	C13	1.392779
C13	C15	1.384550
C13	H34	1.083669
C14	H35	1.081734
C14	C16	1.387891
C15	H36	1.082232
C15	C17	1.388777
C16	H37	1.082084
C16	C17	1.385335
C17	H38	1.082171

Total SCF energy

	Value	Units
Total Energy	-1074.39873016	Eh
Nuclear Repulsion	1423.66367066	Eh
Electronic Energy	-2498.06240082	Eh
One Electron Energy	-4295.61340160	Eh
Two Electron Energy	1797.55100078	Eh
Potential Energy	-2144.99549744	Eh
Kinetic Energy	1070.59676728	Eh
Virial Ratio	2.00355126
Dispersion correction	-0.021487320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.32763	8.66602	-0.66161
y	6.01089	-6.20083	-0.18994
z	-12.94672	12.28925	-0.65747
μ [Debye]			2.41948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.39873016	Eh
Final Single Point Energy	-1074.42021748
Nuclear Repulsion	1423.66367066	Eh
Dispersion correction	-0.021487320	Eh

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