esprocarb_CONF114_octanol

Title:	esprocarb_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368064
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_CONF114_octanol
S	-0.453497	2.068784	0.087950
O	0.308618	0.201404	1.765725
N	1.722193	0.520655	0.011878
C	2.565553	-0.620218	0.405426
C	2.246010	-1.902833	-0.391698
C	4.046572	-0.267221	0.400956
C	0.791358	-2.335984	-0.234777
C	2.615823	-1.861119	-1.871444
C	2.094108	1.332729	-1.141333
C	0.618120	0.776312	0.738587
C	2.745904	2.658886	-0.781586
C	-1.987646	1.651464	0.971403
C	-2.588393	0.358086	0.505682
C	-3.068507	0.232055	-0.797339
C	-2.661894	-0.741460	1.354656
C	-3.598327	-0.968443	-1.243510
C	-3.188657	-1.947249	0.908202
C	-3.654370	-2.066204	-0.392667
H	2.309749	-0.837925	1.441757
H	2.869595	-2.673030	0.077001
H	4.618349	-1.130813	0.743551
H	4.436029	0.006328	-0.579475
H	4.254019	0.553612	1.087872
H	0.104043	-1.624158	-0.697861
H	0.629394	-3.298094	-0.724903
H	0.505660	-2.452893	0.811043
H	1.955095	-1.204618	-2.440695
H	3.644148	-1.538863	-2.042678
H	2.519420	-2.858121	-2.305613
H	2.781568	0.754289	-1.752360
H	1.216619	1.495354	-1.771106
H	2.983875	3.208900	-1.693180
H	2.096378	3.292238	-0.176643
H	3.674506	2.509960	-0.231047
H	-2.647562	2.492922	0.749844
H	-1.809014	1.657069	2.045367
H	-3.020981	1.078873	-1.472479
H	-2.303448	-0.658618	2.372725
H	-3.966971	-1.049038	-2.258308
H	-3.232878	-2.794424	1.580924
H	-4.062486	-3.005891	-0.742472

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	1.800604
S1	C12	1.818862
O2	C10	1.217096
N3	C9	1.458657
N3	C4	1.472320
N3	C10	1.346270
C4	C6	1.522512
C4	H19	1.089410
C4	C5	1.543572
C5	C7	1.525863
C5	H20	1.096239
C5	C8	1.525828
C6	H22	1.089840
C6	H21	1.090913
C6	H23	1.090254
C7	H26	1.090427
C7	H24	1.092495
C7	H25	1.091839
C8	H29	1.091700
C8	H28	1.091156
C8	H27	1.091605
C9	C11	1.520838
C9	H30	1.086530
C9	H31	1.092267
C11	H34	1.089759
C11	H33	1.090401
C11	H32	1.090940
C12	H36	1.088733
C12	H35	1.092076
C12	C13	1.500207
C13	C14	1.394366
C13	C15	1.391101
C14	H37	1.084054
C14	C16	1.385992
C15	H38	1.082502
C15	C17	1.389506
C16	C18	1.390019
C16	H39	1.082686
C17	C18	1.386831
C17	H40	1.082689
C18	H41	1.082559

Solvation input


CPCM Dielectric	-0.01984784Eh
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	-1113.73523732	Eh
Nuclear Repulsion	1542.23600630	Eh
Electronic Energy	-2655.97124362	Eh
One Electron Energy	-4585.31078475	Eh
Two Electron Energy	1929.33954112	Eh
Potential Energy	-2223.37803003	Eh
Kinetic Energy	1109.64279271	Eh
Virial Ratio	2.00368807
Dispersion correction	-0.021930134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.54338	-17.64226	0.90112
y	-7.64965	7.67564	0.02599
z	-7.81475	6.63811	-1.17664
μ [Debye]			3.76767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73523732	Eh
Final Single Point Energy	-1113.75716745
CPCM Dielectric	-0.01984784	Eh
Nuclear Repulsion	1542.2360063	Eh
Dispersion correction	-0.021930134	Eh

Report data

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