prosulfocarb_CONF54_gas

Title:	prosulfocarb_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366065
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_CONF54_gas
S	-0.149475	-0.901762	1.492889
O	-0.106024	1.633649	0.765130
N	-1.922905	0.490209	0.063306
C	-2.511386	1.700455	-0.490231
C	-2.677538	-0.738617	-0.094505
C	-3.308037	2.496697	0.535745
C	-2.553843	-1.356470	-1.484847
C	-0.734844	0.602310	0.696897
C	-3.949371	3.729779	-0.082487
C	-1.135512	-1.743866	-1.873812
C	1.571635	-0.412053	1.814643
C	2.450277	-0.614427	0.617638
C	2.801682	0.453396	-0.201364
C	2.911958	-1.888129	0.295825
C	3.598733	0.249368	-1.318984
C	3.708232	-2.092940	-0.818424
C	4.053867	-1.022095	-1.631541
H	-3.161399	1.403963	-1.317056
H	-1.725875	2.322413	-0.919798
H	-3.727468	-0.516891	0.117653
H	-2.376086	-1.464254	0.661226
H	-4.079589	1.857772	0.975087
H	-2.643831	2.791044	1.350271
H	-3.201236	-2.237301	-1.510456
H	-2.963874	-0.666582	-2.228435
H	-4.641915	3.463771	-0.883184
H	-4.509738	4.297812	0.659547
H	-3.196974	4.397246	-0.505387
H	-0.711287	-2.470411	-1.181678
H	-1.118572	-2.182212	-2.871682
H	-0.467392	-0.882627	-1.885434
H	1.577456	0.619410	2.161957
H	1.885307	-1.046086	2.645182
H	2.441061	1.446140	0.032545
H	2.640940	-2.729753	0.923059
H	3.864413	1.089839	-1.947053
H	4.060726	-3.089077	-1.052592
H	4.676760	-1.179389	-2.502290

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	1.799581
S1	C11	1.818120
O2	C8	1.209847
N3	C8	1.351108
N3	C5	1.450651
N3	C4	1.455132
C4	H18	1.092732
C4	H19	1.090132
C4	C6	1.523575
C5	C7	1.526464
C5	H21	1.090207
C5	H20	1.093859
C6	C9	1.521187
C6	H23	1.091450
C6	H22	1.093864
C7	C10	1.520866
C7	H25	1.094072
C7	H24	1.093452
C9	H27	1.089627
C9	H28	1.091081
C9	H26	1.091555
C10	H30	1.090036
C10	H31	1.090070
C10	H29	1.089442
C11	C12	1.498595
C11	H32	1.088383
C11	H33	1.090955
C12	C13	1.390861
C12	C14	1.392490
C13	C15	1.387801
C13	H34	1.081805
C14	C16	1.384757
C14	H35	1.084068
C15	H36	1.082335
C15	C17	1.386166
C16	H37	1.082301
C16	C17	1.388284
C17	H38	1.082100

Total SCF energy

	Value	Units
Total Energy	-1074.40327748	Eh
Nuclear Repulsion	1360.09219835	Eh
Electronic Energy	-2434.49547583	Eh
One Electron Energy	-4168.35587966	Eh
Two Electron Energy	1733.86040383	Eh
Potential Energy	-2144.99121584	Eh
Kinetic Energy	1070.58793836	Eh
Virial Ratio	2.00356378
Dispersion correction	-0.017453939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.29762	15.52834	-0.76929
y	4.82057	-5.25618	-0.43561
z	-8.98458	8.57461	-0.40996
μ [Debye]			2.47695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40327748	Eh
Final Single Point Energy	-1074.42073142
Nuclear Repulsion	1360.09219835	Eh
Dispersion correction	-0.017453939	Eh

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