prosulfocarb_CONF175_gas

Title:	prosulfocarb_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366099
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_CONF175_gas
S	-0.055775	-1.225516	0.345950
O	-0.147483	1.370894	0.838121
N	-1.770603	0.607614	-0.537863
C	-2.354847	1.939190	-0.618712
C	-2.436246	-0.498104	-1.200081
C	-3.252921	2.311832	0.556238
C	-3.469397	-1.227717	-0.346901
C	-0.676471	0.459102	0.243457
C	-3.787072	3.730069	0.420709
C	-4.074507	-2.407721	-1.092153
C	1.421047	-0.957197	1.375714
C	2.663121	-0.708749	0.575362
C	3.032496	0.582235	0.209105
C	3.467744	-1.773349	0.182194
C	4.181537	0.799157	-0.535421
C	4.616572	-1.557796	-0.562783
C	4.976627	-0.268725	-0.925225
H	-2.922839	1.988410	-1.550576
H	-1.549631	2.670219	-0.704453
H	-1.687621	-1.207138	-1.563924
H	-2.916548	-0.099822	-2.097064
H	-4.086521	1.608675	0.624295
H	-2.686051	2.217781	1.483602
H	-2.996619	-1.572262	0.575253
H	-4.257910	-0.531766	-0.051298
H	-4.370387	3.855074	-0.493373
H	-4.433261	3.989932	1.258440
H	-2.975055	4.458053	0.395627
H	-4.821300	-2.916847	-0.484225
H	-4.563541	-2.092260	-2.015424
H	-3.312074	-3.141657	-1.357545
H	1.204256	-0.137725	2.059214
H	1.515069	-1.868641	1.967076
H	2.412680	1.417547	0.506462
H	3.193702	-2.783929	0.462418
H	4.458150	1.808723	-0.810366
H	5.232430	-2.397419	-0.857500
H	5.874138	-0.097044	-1.504781

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	1.820278
S1	C8	1.798251
O2	C8	1.210297
N3	C4	1.456356
N3	C5	1.450595
N3	C8	1.352642
C4	H18	1.092432
C4	C6	1.525092
C4	H19	1.090930
C5	H20	1.093412
C5	H21	1.092656
C5	C7	1.525665
C6	C9	1.521539
C6	H23	1.090959
C6	H22	1.092680
C7	C10	1.521173
C7	H24	1.092061
C7	H25	1.092466
C9	H27	1.089441
C9	H28	1.090854
C9	H26	1.091526
C10	H29	1.089259
C10	H30	1.091375
C10	H31	1.091054
C11	H32	1.088901
C11	C12	1.498345
C11	H33	1.090541
C12	C14	1.391177
C12	C13	1.391841
C13	H34	1.081822
C13	C15	1.386243
C14	C16	1.386095
C14	H35	1.083926
C15	H36	1.082281
C15	C17	1.387259
C16	C17	1.386617
C16	H37	1.082176
C17	H38	1.082075

Total SCF energy

	Value	Units
Total Energy	-1074.40417229	Eh
Nuclear Repulsion	1324.25100413	Eh
Electronic Energy	-2398.65517641	Eh
One Electron Energy	-4096.56763076	Eh
Two Electron Energy	1697.91245435	Eh
Potential Energy	-2144.98723581	Eh
Kinetic Energy	1070.58306352	Eh
Virial Ratio	2.00356918
Dispersion correction	-0.015851887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.14953	21.33528	-0.81425
y	4.79514	-5.08422	-0.28907
z	-3.28546	2.84101	-0.44445
μ [Debye]			2.46973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40417229	Eh
Final Single Point Energy	-1074.42002417
Nuclear Repulsion	1324.25100413	Eh
Dispersion correction	-0.015851887	Eh

Report data

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