esprocarb_CONF63_gas

Title:	esprocarb_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368089
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF63_gas
S	-0.451463	1.946151	0.493909
O	0.394769	-0.211168	1.749850
N	1.798317	0.568744	0.140796
C	2.832825	-0.417750	0.473819
C	2.934878	-1.532568	-0.580295
C	4.167910	0.272526	0.749986
C	4.016420	-2.540471	-0.195600
C	1.602260	-2.251441	-0.766576
C	2.012357	1.472131	-0.980205
C	0.663864	0.583300	0.878052
C	1.306967	1.071833	-2.269011
C	-1.939377	1.369436	1.368155
C	-2.745483	0.410248	0.545861
C	-3.635604	0.886550	-0.412850
C	-2.607212	-0.964917	0.707708
C	-4.373174	0.011963	-1.193931
C	-3.343879	-1.841814	-0.075318
C	-4.227862	-1.358187	-1.027726
H	2.505206	-0.881057	1.405078
H	3.228536	-1.080386	-1.536446
H	4.828631	-0.387896	1.309061
H	4.697829	0.558441	-0.160701
H	4.019496	1.167423	1.353845
H	4.023907	-3.378951	-0.892693
H	5.016191	-2.107218	-0.201967
H	3.834977	-2.948945	0.801485
H	1.284463	-2.729100	0.161843
H	0.801545	-1.581406	-1.076896
H	1.689831	-3.028960	-1.526816
H	1.725475	2.487747	-0.696887
H	3.086139	1.524836	-1.157001
H	1.669983	0.117276	-2.647584
H	0.230051	0.996776	-2.128163
H	1.490332	1.824359	-3.036787
H	-2.503936	2.279275	1.576670
H	-1.632962	0.941906	2.320934
H	-3.750500	1.955553	-0.550786
H	-1.914128	-1.348116	1.444201
H	-5.062891	0.399629	-1.932264
H	-3.225089	-2.908867	0.061303
H	-4.802716	-2.044194	-1.636049

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	C10	1.802466
S1	C12	1.819559
O2	C10	1.209803
N3	C9	1.455529
N3	C4	1.467747
N3	C10	1.353049
C4	H19	1.090519
C4	C5	1.537657
C4	C6	1.528136
C5	H20	1.097692
C5	C8	1.525565
C5	C7	1.527610
C6	H21	1.088703
C6	H22	1.091747
C6	H23	1.089731
C7	H25	1.089629
C7	H26	1.092681
C7	H24	1.090433
C8	H29	1.090949
C8	H28	1.089215
C8	H27	1.091382
C9	C11	1.522772
C9	H30	1.092724
C9	H31	1.089515
C11	H34	1.090595
C11	H32	1.089164
C11	H33	1.088678
C12	C13	1.498671
C12	H36	1.088329
C12	H35	1.090877
C13	C14	1.392231
C13	C15	1.391543
C14	H37	1.083972
C14	C16	1.385280
C15	H38	1.081494
C15	C17	1.387356
C16	H39	1.082188
C16	C18	1.387822
C17	H40	1.082302
C17	C18	1.386507
C18	H41	1.082183

Total SCF energy

	Value	Units
Total Energy	-1113.71940408	Eh
Nuclear Repulsion	1516.36245427	Eh
Electronic Energy	-2630.08185835	Eh
One Electron Energy	-4532.69731581	Eh
Two Electron Energy	1902.61545746	Eh
Potential Energy	-2223.40084930	Eh
Kinetic Energy	1109.68144522	Eh
Virial Ratio	2.00363885
Dispersion correction	-0.020682571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.08741	-19.45458	0.63282
y	-9.49574	9.65265	0.15690
z	-8.48773	7.75525	-0.73249
μ [Debye]			2.49255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71940408	Eh
Final Single Point Energy	-1113.74008666
Nuclear Repulsion	1516.36245427	Eh
Dispersion correction	-0.020682571	Eh

Report data

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