prosulfocarb_CONF51_gas

Title:	prosulfocarb_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366067
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_CONF51_gas
S	0.008310	-0.412517	-1.649683
O	-0.093301	1.756523	-0.149341
N	-1.943567	0.465821	-0.054400
C	-2.603441	1.427968	0.815030
C	-2.699790	-0.715439	-0.424783
C	-3.278413	2.561942	0.053276
C	-2.760030	-1.774547	0.673059
C	-0.698854	0.764536	-0.486528
C	-3.992749	3.522290	0.992552
C	-1.400033	-2.303237	1.101907
C	1.725451	0.186974	-1.677204
C	2.549646	-0.383706	-0.562820
C	3.107038	-1.653630	-0.684102
C	2.760379	0.331528	0.611561
C	3.856911	-2.200805	0.344091
C	3.511256	-0.215506	1.642103
C	4.060974	-1.481639	1.513100
H	-1.878803	1.832922	1.521725
H	-3.344624	0.885104	1.406669
H	-2.288772	-1.152201	-1.335359
H	-3.713594	-0.398178	-0.686292
H	-2.525764	3.099161	-0.526224
H	-3.991065	2.147214	-0.665596
H	-3.290870	-1.373301	1.541311
H	-3.380478	-2.594562	0.301552
H	-4.463936	4.336111	0.442516
H	-4.773683	3.018771	1.565193
H	-3.297763	3.968556	1.705344
H	-1.509793	-3.066036	1.872610
H	-0.858004	-2.745654	0.266798
H	-0.770427	-1.513229	1.511076
H	2.108746	-0.128024	-2.648705
H	1.708876	1.275207	-1.662638
H	2.949279	-2.222575	-1.593165
H	2.326872	1.316380	0.721226
H	4.285605	-3.188168	0.231959
H	3.667439	0.352675	2.549911
H	4.647635	-1.905689	2.317501

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	1.818989
S1	C8	1.799573
O2	C8	1.210135
N3	C5	1.450666
N3	C4	1.455015
N3	C8	1.351028
C4	H19	1.092744
C4	H18	1.090186
C4	C6	1.523730
C5	H20	1.090342
C5	H21	1.094002
C5	C7	1.526629
C6	H22	1.091286
C6	H23	1.093915
C6	C9	1.521441
C7	H25	1.093342
C7	H24	1.093915
C7	C10	1.520860
C9	H28	1.090977
C9	H27	1.091470
C9	H26	1.089432
C10	H30	1.089466
C10	H29	1.089905
C10	H31	1.089925
C11	H32	1.090850
C11	H33	1.088457
C11	C12	1.498941
C12	C13	1.392157
C12	C14	1.391093
C13	H34	1.083966
C13	C15	1.385240
C14	C16	1.387472
C14	H35	1.081614
C15	H36	1.082237
C15	C17	1.387596
C16	H37	1.082284
C16	C17	1.386335
C17	H38	1.082151

Total SCF energy

	Value	Units
Total Energy	-1074.40362779	Eh
Nuclear Repulsion	1355.06875302	Eh
Electronic Energy	-2429.47238081	Eh
One Electron Energy	-4158.29914112	Eh
Two Electron Energy	1728.82676031	Eh
Potential Energy	-2144.98977818	Eh
Kinetic Energy	1070.58615038	Eh
Virial Ratio	2.00356578
Dispersion correction	-0.017152769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.48105	16.67061	-0.81044
y	1.85366	-2.37117	-0.51751
z	8.34837	-8.21352	0.13485
μ [Debye]			2.46804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40362779	Eh
Final Single Point Energy	-1074.42078056
Nuclear Repulsion	1355.06875302	Eh
Dispersion correction	-0.017152769	Eh

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