prosulfocarb_CONF19_gas

Title:	prosulfocarb_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366094
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_CONF19_gas
S	-0.184979	-1.400919	0.669867
O	-0.488826	0.990278	1.754346
N	-2.059258	0.424341	0.221044
C	-2.817674	1.647015	0.439465
C	-2.575715	-0.506304	-0.764705
C	-2.553084	2.724116	-0.607844
C	-3.518236	-1.558645	-0.191401
C	-0.944650	0.205355	0.954207
C	-1.109205	3.199887	-0.660101
C	-4.020061	-2.505123	-1.271647
C	1.413090	-1.141658	1.498038
C	2.456039	-0.606351	0.564209
C	2.609989	0.764346	0.374673
C	3.272469	-1.477652	-0.149616
C	3.559778	1.247945	-0.512288
C	4.222579	-0.995431	-1.036637
C	4.368331	0.371250	-1.221317
H	-2.586141	2.027242	1.432900
H	-3.879917	1.386780	0.439654
H	-1.745871	-0.986539	-1.288291
H	-3.099694	0.079458	-1.524309
H	-2.859399	2.365443	-1.595412
H	-3.213082	3.566249	-0.381897
H	-3.001157	-2.124372	0.586704
H	-4.363465	-1.064578	0.295618
H	-0.995915	4.002312	-1.389193
H	-0.778074	3.575628	0.307552
H	-0.429760	2.398722	-0.950691
H	-4.555736	-1.969738	-2.057605
H	-3.194382	-3.040699	-1.742512
H	-4.701070	-3.249399	-0.861002
H	1.243964	-0.484858	2.349897
H	1.695930	-2.122091	1.882340
H	1.979857	1.452585	0.923144
H	3.163168	-2.547228	-0.011736
H	3.670768	2.315890	-0.648262
H	4.851320	-1.687971	-1.581345
H	5.109900	0.751194	-1.911686

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	1.799463
S1	C11	1.818491
O2	C8	1.210001
N3	C8	1.351974
N3	C4	1.455278
N3	C5	1.450700
C4	H18	1.088620
C4	H19	1.093656
C4	C6	1.525454
C5	H21	1.093009
C5	C7	1.524613
C5	H20	1.092433
C6	H23	1.093544
C6	C9	1.521143
C6	H22	1.094425
C7	H24	1.092184
C7	H25	1.093481
C7	C10	1.521374
C9	H26	1.090090
C9	H27	1.089579
C9	H28	1.089933
C10	H31	1.089197
C10	H30	1.091009
C10	H29	1.091474
C11	C12	1.498777
C11	H33	1.090383
C11	H32	1.088877
C12	C14	1.391140
C12	C13	1.392277
C13	H34	1.082386
C13	C15	1.386603
C14	C16	1.386381
C14	H35	1.083951
C15	C17	1.387470
C15	H36	1.082273
C16	C17	1.386783
C16	H37	1.082420
C17	H38	1.082077

Total SCF energy

	Value	Units
Total Energy	-1074.40420357	Eh
Nuclear Repulsion	1352.44007539	Eh
Electronic Energy	-2426.84427896	Eh
One Electron Energy	-4152.94719132	Eh
Two Electron Energy	1726.10291237	Eh
Potential Energy	-2144.98885983	Eh
Kinetic Energy	1070.58465626	Eh
Virial Ratio	2.00356772
Dispersion correction	-0.017013340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.98062	15.28890	-0.69173
y	4.57153	-4.75481	-0.18328
z	-8.32207	7.62937	-0.69270
μ [Debye]			2.53150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40420357	Eh
Final Single Point Energy	-1074.42121691
Nuclear Repulsion	1352.44007539	Eh
Dispersion correction	-0.017013340	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License