esprocarb_CONF110_octanol

Title:	esprocarb_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368066
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_CONF110_octanol
S	-0.461225	1.955076	0.073189
O	0.369857	0.106792	1.742978
N	1.764506	0.488454	-0.013632
C	2.692222	-0.572503	0.413638
C	2.471127	-1.904529	-0.332683
C	4.142341	-0.109276	0.383473
C	1.067358	-2.462058	-0.120160
C	2.796072	-1.879870	-1.823252
C	2.077002	1.289928	-1.191965
C	0.652291	0.695698	0.715807
C	2.657857	2.661241	-0.884300
C	-1.954557	1.570645	1.035271
C	-2.667450	0.349902	0.535334
C	-3.303493	0.370770	-0.705359
C	-2.704099	-0.820098	1.286510
C	-3.955198	-0.753141	-1.186510
C	-3.356322	-1.948891	0.805001
C	-3.980217	-1.920524	-0.432941
H	2.459827	-0.769841	1.459706
H	3.173925	-2.599138	0.141885
H	4.287725	0.761291	1.023054
H	4.776634	-0.906772	0.772251
H	4.510254	0.137239	-0.612098
H	0.305501	-1.834032	-0.587629
H	0.982168	-3.453501	-0.568920
H	0.819391	-2.560944	0.936911
H	3.784269	-1.469558	-2.035938
H	2.782223	-2.895938	-2.221850
H	2.061045	-1.308171	-2.392797
H	2.785971	0.732220	-1.797782
H	1.183195	1.385859	-1.812336
H	2.828684	3.201477	-1.816455
H	1.991301	3.268156	-0.271787
H	3.612755	2.585744	-0.365287
H	-2.576344	2.460326	0.915338
H	-1.699511	1.496846	2.091028
H	-3.286629	1.275718	-1.301543
H	-2.222708	-0.851760	2.255359
H	-4.445785	-0.718773	-2.150868
H	-3.373420	-2.852499	1.400634
H	-4.486061	-2.800486	-0.809224

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	1.799697
S1	C12	1.817534
O2	C10	1.217234
N3	C9	1.458932
N3	C4	1.472700
N3	C10	1.346125
C4	C6	1.522608
C4	H19	1.089591
C4	C5	1.542780
C5	C7	1.525310
C5	H20	1.096185
C5	C8	1.525776
C6	H23	1.089629
C6	H22	1.090631
C6	H21	1.089994
C7	H24	1.092415
C7	H25	1.091605
C7	H26	1.090259
C8	H28	1.091543
C8	H27	1.090928
C8	H29	1.091552
C9	C11	1.520707
C9	H30	1.086595
C9	H31	1.092224
C11	H34	1.089451
C11	H33	1.089869
C11	H32	1.090848
C12	H36	1.088631
C12	H35	1.092033
C12	C13	1.499456
C13	C14	1.394383
C13	C15	1.390866
C14	H37	1.083813
C14	C16	1.385425
C15	C17	1.389755
C15	H38	1.082316
C16	H39	1.082517
C16	C18	1.389703
C17	H40	1.082395
C17	C18	1.386561
C18	H41	1.082497

Solvation input


CPCM Dielectric	-0.01971863Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.73589289	Eh
Nuclear Repulsion	1527.81481539	Eh
Electronic Energy	-2641.55070828	Eh
One Electron Energy	-4556.41109075	Eh
Two Electron Energy	1914.86038247	Eh
Potential Energy	-2223.39085442	Eh
Kinetic Energy	1109.65496153	Eh
Virial Ratio	2.00367766
Dispersion correction	-0.021057912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.36845	-18.45775	0.91070
y	-7.14548	7.26266	0.11717
z	-7.58616	6.43691	-1.14924
μ [Debye]			3.73900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73589289	Eh
Final Single Point Energy	-1113.7569508
CPCM Dielectric	-0.01971863	Eh
Nuclear Repulsion	1527.81481539	Eh
Dispersion correction	-0.021057912	Eh

Report data

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