prosulfocarb_CONF53_gas

Title:	prosulfocarb_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366066
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_CONF53_gas
S	-0.136560	-0.866943	1.485593
O	-0.118451	1.678641	0.786486
N	-1.921705	0.523013	0.069981
C	-2.524900	1.731844	-0.471135
C	-2.665201	-0.711165	-0.100287
C	-3.352178	2.493339	0.556882
C	-2.530628	-1.316792	-1.494985
C	-0.736487	0.641150	0.707441
C	-4.017145	3.719585	-0.049901
C	-1.109771	-1.702335	-1.876511
C	1.587002	-0.375976	1.796533
C	2.465399	-0.625866	0.608355
C	2.722886	0.382466	-0.315418
C	3.016836	-1.886250	0.397251
C	3.512304	0.131077	-1.427920
C	3.806925	-2.138031	-0.712595
C	4.056039	-1.128264	-1.630997
H	-3.156503	1.438343	-1.313094
H	-1.745142	2.375891	-0.877442
H	-3.717613	-0.498654	0.108436
H	-2.361733	-1.440149	0.651239
H	-4.113009	1.829565	0.977692
H	-2.704807	2.791074	1.383693
H	-3.178482	-2.196772	-1.533417
H	-2.934499	-0.620009	-2.235473
H	-4.609271	4.255363	0.691388
H	-3.276930	4.417594	-0.443678
H	-4.685293	3.449849	-0.869831
H	-0.439817	-0.842440	-1.875196
H	-0.691925	-2.435904	-1.187999
H	-1.085987	-2.131656	-2.878159
H	1.594702	0.667641	2.105942
H	1.897371	-0.980288	2.649780
H	2.296359	1.365235	-0.164965
H	2.823448	-2.681057	1.108418
H	3.704209	0.924953	-2.137963
H	4.230252	-3.123052	-0.859925
H	4.673590	-1.322000	-2.498164

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	1.799938
S1	C11	1.818900
O2	C8	1.210208
N3	C8	1.350945
N3	C5	1.450852
N3	C4	1.455309
C4	H18	1.092685
C4	H19	1.089910
C4	C6	1.523510
C5	C7	1.526459
C5	H21	1.090093
C5	H20	1.093754
C6	C9	1.521199
C6	H23	1.091491
C6	H22	1.093865
C7	C10	1.520868
C7	H25	1.094048
C7	H24	1.093415
C9	H26	1.089578
C9	H27	1.090961
C9	H28	1.091542
C10	H31	1.090037
C10	H29	1.090073
C10	H30	1.089389
C11	C12	1.498597
C11	H32	1.088545
C11	H33	1.090666
C12	C13	1.391542
C12	C14	1.391839
C13	C15	1.387097
C13	H34	1.081849
C14	C16	1.385421
C14	H35	1.083917
C15	H36	1.082233
C15	C17	1.386661
C16	H37	1.082210
C16	C17	1.387498
C17	H38	1.082073

Total SCF energy

	Value	Units
Total Energy	-1074.40332854	Eh
Nuclear Repulsion	1359.01986416	Eh
Electronic Energy	-2433.42319270	Eh
One Electron Energy	-4166.18392264	Eh
Two Electron Energy	1732.76072994	Eh
Potential Energy	-2144.99310966	Eh
Kinetic Energy	1070.58978112	Eh
Virial Ratio	2.00356210
Dispersion correction	-0.017457473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.40935	15.64206	-0.76729
y	4.79649	-5.24563	-0.44915
z	-8.95206	8.52845	-0.42362
μ [Debye]			2.50327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40332854	Eh
Final Single Point Energy	-1074.42078601
Nuclear Repulsion	1359.01986416	Eh
Dispersion correction	-0.017457473	Eh

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