esprocarb_CONF49_octanol

Title:	esprocarb_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368037
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_CONF49_octanol
S	-0.434256	1.477581	0.891982
O	0.384998	-1.030223	0.917363
N	1.766615	0.411718	-0.155479
C	2.697033	-0.642933	-0.600431
C	3.478505	-1.276813	0.563779
C	2.027770	-1.655677	-1.526146
C	4.532806	-2.245288	0.033955
C	4.141947	-0.213434	1.431789
C	2.041822	1.763815	-0.623784
C	0.661699	0.091329	0.533131
C	1.513860	2.029625	-2.022310
C	-1.855443	0.614163	1.633172
C	-2.872604	0.184131	0.619346
C	-2.792005	-1.059042	-0.004749
C	-3.918859	1.037926	0.276773
C	-3.731496	-1.434370	-0.954236
C	-4.860677	0.662881	-0.670948
C	-4.767838	-0.574769	-1.292638
H	3.431689	-0.104999	-1.206649
H	2.783300	-1.846882	1.185253
H	1.376275	-1.150025	-2.240319
H	2.781543	-2.189156	-2.104569
H	1.434478	-2.395884	-0.992091
H	5.212801	-1.751732	-0.665709
H	5.136597	-2.636604	0.854597
H	4.095392	-3.103465	-0.476736
H	3.420522	0.474992	1.873846
H	4.688445	-0.677071	2.255168
H	4.860773	0.376974	0.857307
H	1.645237	2.493705	0.083091
H	3.122782	1.904944	-0.596375
H	1.976708	1.366976	-2.755009
H	0.433592	1.890916	-2.072835
H	1.735262	3.055595	-2.318701
H	-2.284531	1.343540	2.322139
H	-1.487700	-0.218504	2.231248
H	-1.992218	-1.740254	0.252791
H	-3.999549	2.005457	0.759001
H	-3.653539	-2.403668	-1.430373
H	-5.669234	1.337803	-0.921775
H	-5.500733	-0.869346	-2.032897

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	1.803215
S1	C12	1.820611
O2	C10	1.217406
N3	C9	1.457126
N3	C4	1.475110
N3	C10	1.340773
C4	C6	1.526601
C4	C5	1.538794
C4	H19	1.093889
C5	C8	1.524589
C5	C7	1.526502
C5	H20	1.092940
C6	H22	1.089654
C6	H21	1.090950
C6	H23	1.088631
C7	H25	1.091396
C7	H24	1.093399
C7	H26	1.090231
C8	H27	1.090779
C8	H29	1.093308
C8	H28	1.091592
C9	C11	1.518313
C9	H31	1.090478
C9	H30	1.090730
C11	H34	1.090633
C11	H32	1.090954
C11	H33	1.090308
C12	C13	1.499129
C12	H35	1.091230
C12	H36	1.089158
C13	C15	1.393188
C13	C14	1.393366
C14	C16	1.387458
C14	H37	1.081682
C15	C17	1.387752
C15	H38	1.084053
C16	H39	1.082738
C16	C18	1.388321
C17	H40	1.082681
C17	C18	1.388126
C18	H41	1.082541

Solvation input


CPCM Dielectric	-0.01861806Eh
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	-1113.73725248	Eh
Nuclear Repulsion	1496.17270940	Eh
Electronic Energy	-2609.90996187	Eh
One Electron Energy	-4492.97846138	Eh
Two Electron Energy	1883.06849950	Eh
Potential Energy	-2223.38038282	Eh
Kinetic Energy	1109.64313035	Eh
Virial Ratio	2.00368958
Dispersion correction	-0.019916781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.42595	-21.57070	0.85525
y	-4.52262	5.37389	0.85127
z	-6.92514	6.15350	-0.77164
μ [Debye]			3.64066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73725248	Eh
Final Single Point Energy	-1113.75716926
CPCM Dielectric	-0.01861806	Eh
Nuclear Repulsion	1496.1727094	Eh
Dispersion correction	-0.019916781	Eh

Report data

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