prosulfocarb_CONF5_gas

Title:	prosulfocarb_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366068
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_CONF5_gas
S	-0.139700	-1.470319	-0.025330
O	-0.384242	0.437489	-1.835468
N	-2.037507	0.369313	-0.288005
C	-2.759227	1.470641	-0.908547
C	-2.647050	-0.242771	0.876241
C	-2.532240	2.810354	-0.215581
C	-3.580381	-1.401127	0.541697
C	-0.886391	-0.058978	-0.852703
C	-1.082698	3.272129	-0.220643
C	-4.230660	-1.979428	1.789253
C	1.442228	-1.554085	-0.921998
C	2.526227	-0.750563	-0.269460
C	2.672059	0.607571	-0.540931
C	3.399885	-1.350934	0.630913
C	3.667553	1.344320	0.081116
C	4.397274	-0.615067	1.252753
C	4.532386	0.737670	0.980842
H	-3.824652	1.224484	-0.894345
H	-2.465035	1.535554	-1.954583
H	-3.203340	0.536955	1.402958
H	-1.872388	-0.567776	1.574810
H	-3.159598	3.549960	-0.720625
H	-2.901179	2.762667	0.813661
H	-4.351003	-1.056585	-0.153499
H	-3.017433	-2.177902	0.019781
H	-0.441210	2.591553	0.339349
H	-0.688089	3.335023	-1.234436
H	-0.991106	4.256718	0.238045
H	-4.895543	-2.805834	1.540985
H	-3.482592	-2.359322	2.486657
H	-4.822848	-1.230305	2.317767
H	1.698530	-2.613864	-0.937866
H	1.258794	-1.240184	-1.948475
H	2.001190	1.086564	-1.241629
H	3.300533	-2.407904	0.849315
H	3.769526	2.398697	-0.140733
H	5.069490	-1.099847	1.948631
H	5.309638	1.315382	1.463492

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	1.798326
S1	C11	1.820309
O2	C8	1.210149
N3	C8	1.351808
N3	C4	1.455636
N3	C5	1.449710
C4	H19	1.088556
C4	H18	1.093584
C4	C6	1.525305
C5	C7	1.524734
C5	H21	1.092579
C5	H20	1.093097
C6	C9	1.521326
C6	H23	1.094408
C6	H22	1.093464
C7	H25	1.092102
C7	H24	1.093556
C7	C10	1.521082
C9	H28	1.090046
C9	H27	1.089701
C9	H26	1.090083
C10	H29	1.089336
C10	H30	1.091008
C10	H31	1.091421
C11	H32	1.090447
C11	H33	1.088961
C11	C12	1.498835
C12	C14	1.390825
C12	C13	1.392656
C13	C15	1.385911
C13	H34	1.081886
C14	C16	1.386712
C14	H35	1.083862
C15	C17	1.387612
C15	H36	1.082278
C16	H37	1.082189
C16	C17	1.386394
C17	H38	1.082046

Total SCF energy

	Value	Units
Total Energy	-1074.40447829	Eh
Nuclear Repulsion	1348.98190755	Eh
Electronic Energy	-2423.38638584	Eh
One Electron Energy	-4146.04296349	Eh
Two Electron Energy	1722.65657764	Eh
Potential Energy	-2144.99037288	Eh
Kinetic Energy	1070.58589459	Eh
Virial Ratio	2.00356682
Dispersion correction	-0.016907450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.78823	16.01793	-0.77030
y	6.67951	-6.67134	0.00818
z	5.51749	-4.89088	0.62661
μ [Debye]			2.52403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40447829	Eh
Final Single Point Energy	-1074.42138574
Nuclear Repulsion	1348.98190755	Eh
Dispersion correction	-0.016907450	Eh

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