esprocarb_CONF66_octanol

Title:	esprocarb_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368022
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_CONF66_octanol
S	-0.547757	1.443898	-0.602401
O	0.189645	-1.035532	-1.113966
N	1.632487	0.145916	0.185283
C	2.529207	-1.008858	0.359494
C	3.875643	-0.794827	-0.347762
C	2.664636	-1.361147	1.838635
C	4.793529	-1.995818	-0.139152
C	3.685560	-0.543897	-1.839733
C	1.985473	1.405846	0.829284
C	0.508134	-0.011497	-0.534856
C	2.600619	2.452509	-0.088383
C	-2.048158	0.749250	-1.362052
C	-3.024865	0.230801	-0.349563
C	-2.964591	-1.083660	0.108844
C	-4.008301	1.073984	0.162873
C	-3.865155	-1.540994	1.060662
C	-4.910337	0.617842	1.113797
C	-4.839895	-0.692118	1.567819
H	2.037460	-1.850037	-0.128696
H	4.367410	0.078987	0.096668
H	1.691183	-1.338274	2.330636
H	3.057306	-2.370933	1.953277
H	3.334930	-0.690341	2.379218
H	4.320038	-2.920618	-0.479114
H	5.716293	-1.873322	-0.709004
H	5.078219	-2.130592	0.904420
H	3.039935	0.310335	-2.045770
H	4.644742	-0.345473	-2.321439
H	3.247107	-1.415411	-2.332105
H	1.107166	1.815230	1.334080
H	2.690301	1.179085	1.627305
H	1.947645	2.716624	-0.919974
H	2.786740	3.363104	0.483224
H	3.553815	2.121134	-0.499074
H	-1.752631	-0.011095	-2.083257
H	-2.480805	1.578841	-1.922535
H	-2.211548	-1.756221	-0.281074
H	-4.071010	2.097777	-0.188053
H	-3.806217	-2.565730	1.405429
H	-5.670661	1.286126	1.498131
H	-5.542487	-1.050760	2.309265

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	C12	1.819563
S1	C10	1.799345
O2	C10	1.218791
N3	C10	1.344451
N3	C9	1.458342
N3	C4	1.472399
C4	H19	1.089829
C4	C6	1.526534
C4	C5	1.535874
C5	C7	1.525914
C5	C8	1.524820
C5	H20	1.096770
C6	H23	1.091561
C6	H22	1.089495
C6	H21	1.090962
C7	H24	1.093171
C7	H25	1.091435
C7	H26	1.090071
C8	H28	1.091532
C8	H27	1.090411
C8	H29	1.092798
C9	C11	1.521848
C9	H31	1.088596
C9	H30	1.092629
C11	H32	1.089805
C11	H33	1.091127
C11	H34	1.089522
C12	H36	1.090663
C12	C13	1.499293
C12	H35	1.088851
C13	C15	1.393088
C13	C14	1.393405
C14	C16	1.387850
C14	H37	1.082335
C15	H38	1.084082
C15	C17	1.387801
C16	H39	1.082784
C16	C18	1.388494
C17	H40	1.082778
C17	C18	1.388198
C18	H41	1.082590

Solvation input


CPCM Dielectric	-0.01925498Eh
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	-1113.73798378	Eh
Nuclear Repulsion	1487.78735656	Eh
Electronic Energy	-2601.52534034	Eh
One Electron Energy	-4476.05592150	Eh
Two Electron Energy	1874.53058115	Eh
Potential Energy	-2223.37943081	Eh
Kinetic Energy	1109.64144703	Eh
Virial Ratio	2.00369177
Dispersion correction	-0.019630882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.48802	-24.54399	0.94403
y	-3.42465	4.15775	0.73310
z	2.55085	-1.63468	0.91617
μ [Debye]			3.82791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73798378	Eh
Final Single Point Energy	-1113.75761467
CPCM Dielectric	-0.01925498	Eh
Nuclear Repulsion	1487.78735656	Eh
Dispersion correction	-0.019630882	Eh

Report data

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