prosulfocarb_CONF156_gas

Title:	prosulfocarb_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366104
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_CONF156_gas
S	-0.165876	-1.624502	0.039060
O	-0.386421	0.454264	1.643322
N	-1.944448	0.376300	0.012052
C	-2.559398	1.599330	0.516276
C	-2.559589	-0.264307	-1.134822
C	-1.787173	2.870486	0.181790
C	-3.857270	-1.002017	-0.814322
C	-0.863721	-0.091541	0.675189
C	-1.572954	3.087900	-1.308132
C	-3.712687	-2.099815	0.227307
C	1.384649	-1.651991	0.988989
C	2.447976	-0.774627	0.401622
C	2.767871	0.447386	0.982427
C	3.132486	-1.173737	-0.743672
C	3.755149	1.251478	0.430517
C	4.117173	-0.372259	-1.296101
C	4.431452	0.846179	-0.709297
H	-2.691733	1.521699	1.596493
H	-3.559781	1.655816	0.081714
H	-1.844594	-0.948249	-1.594094
H	-2.755255	0.503189	-1.887822
H	-2.348711	3.710386	0.600677
H	-0.827631	2.856016	0.699141
H	-4.616507	-0.285000	-0.488330
H	-4.231932	-1.423047	-1.751128
H	-2.519702	3.121385	-1.851667
H	-1.058328	4.030563	-1.493442
H	-0.961062	2.297568	-1.744398
H	-4.666489	-2.599982	0.394716
H	-2.990329	-2.855598	-0.081206
H	-3.380732	-1.702502	1.186574
H	1.161417	-1.389773	2.021446
H	1.688132	-2.699988	0.971621
H	2.235181	0.773574	1.865237
H	2.888048	-2.121398	-1.209714
H	3.994264	2.199645	0.894287
H	4.641624	-0.698736	-2.184713
H	5.201419	1.473747	-1.138436

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	1.800449
S1	C11	1.818584
O2	C8	1.209545
N3	C4	1.458838
N3	C5	1.450550
N3	C8	1.351516
C4	H19	1.092154
C4	H18	1.091058
C4	C6	1.524483
C5	H20	1.090837
C5	C7	1.526733
C5	H21	1.092861
C6	H22	1.093720
C6	C9	1.520864
C6	H23	1.090221
C7	H24	1.093995
C7	H25	1.093272
C7	C10	1.520216
C9	H28	1.090580
C9	H27	1.089859
C9	H26	1.092192
C10	H31	1.090066
C10	H29	1.089923
C10	H30	1.090041
C11	H33	1.091193
C11	H32	1.088374
C11	C12	1.498477
C12	C14	1.392674
C12	C13	1.390318
C13	H34	1.081439
C13	C15	1.387763
C14	C16	1.384613
C14	H35	1.083977
C15	H36	1.082257
C15	C17	1.385940
C16	H37	1.082251
C16	C17	1.388417
C17	H38	1.082059

Total SCF energy

	Value	Units
Total Energy	-1074.40250005	Eh
Nuclear Repulsion	1365.70254287	Eh
Electronic Energy	-2440.10504292	Eh
One Electron Energy	-4179.59850979	Eh
Two Electron Energy	1739.49346686	Eh
Potential Energy	-2144.99193740	Eh
Kinetic Energy	1070.58943735	Eh
Virial Ratio	2.00356165
Dispersion correction	-0.017563143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.09793	15.40919	-0.68874
y	7.01372	-6.95625	0.05747
z	-5.03333	4.37995	-0.65338
μ [Debye]			2.41747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40250005	Eh
Final Single Point Energy	-1074.4200632
Nuclear Repulsion	1365.70254287	Eh
Dispersion correction	-0.017563143	Eh

Report data

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