esprocarb_CONF4_octanol

Title:	esprocarb_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368041
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_CONF4_octanol
S	-0.497424	1.795588	-0.001598
O	0.454557	0.035967	1.713599
N	1.840527	0.532732	-0.016937
C	2.835260	-0.466300	0.403428
C	2.810166	-1.698461	-0.521750
C	4.216271	0.164041	0.530827
C	3.720979	-2.795859	0.022788
C	1.398205	-2.244662	-0.708949
C	2.080996	1.269832	-1.251354
C	0.699329	0.642281	0.685289
C	2.575603	2.693317	-1.047825
C	-1.955272	1.437409	1.027052
C	-2.821190	0.358669	0.449233
C	-3.888460	0.694411	-0.380265
C	-2.575295	-0.987983	0.711866
C	-4.691285	-0.290118	-0.939593
C	-3.376720	-1.973197	0.152949
C	-4.435962	-1.628650	-0.676395
H	2.534349	-0.798032	1.397136
H	3.196294	-1.404913	-1.505375
H	4.905146	-0.528344	1.012899
H	4.647316	0.432362	-0.435563
H	4.178862	1.059504	1.151500
H	3.427929	-3.086346	1.035030
H	3.660048	-3.687647	-0.602972
H	4.769306	-2.498694	0.051840
H	0.725397	-1.523233	-1.175145
H	1.415887	-3.124851	-1.354092
H	0.956200	-2.546695	0.243395
H	2.817173	0.712414	-1.829215
H	1.176202	1.267414	-1.863366
H	3.537627	2.715474	-0.537076
H	2.702630	3.177038	-2.017161
H	1.874668	3.295483	-0.469831
H	-2.497839	2.382408	1.072061
H	-1.620739	1.207332	2.037378
H	-4.095888	1.737820	-0.588673
H	-1.754994	-1.270926	1.358308
H	-5.518858	-0.010112	-1.579039
H	-3.173696	-3.014588	0.368652
H	-5.060549	-2.398610	-1.111102

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	1.798374
S1	C12	1.819817
O2	C10	1.218586
N3	C9	1.457713
N3	C4	1.471144
N3	C10	1.344416
C4	C6	1.523401
C4	H19	1.089977
C4	C5	1.541040
C5	C8	1.525455
C5	H20	1.096715
C5	C7	1.526560
C6	H23	1.090178
C6	H22	1.091653
C6	H21	1.089192
C7	H26	1.090019
C7	H25	1.091134
C7	H24	1.093112
C8	H28	1.091446
C8	H27	1.091086
C8	H29	1.092498
C9	C11	1.520648
C9	H30	1.089309
C9	H31	1.092345
C11	H32	1.089424
C11	H33	1.090749
C11	H34	1.089950
C12	C13	1.499123
C12	H36	1.088856
C12	H35	1.090609
C13	C14	1.392787
C13	C15	1.393884
C14	H37	1.084049
C14	C16	1.388047
C15	C17	1.387558
C15	H38	1.082053
C16	C18	1.387851
C16	H39	1.082669
C17	H40	1.082701
C17	C18	1.388711
C18	H41	1.082551

Solvation input


CPCM Dielectric	-0.01918626Eh
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	-1113.73856042	Eh
Nuclear Repulsion	1503.83365077	Eh
Electronic Energy	-2617.57221119	Eh
One Electron Energy	-4508.18841702	Eh
Two Electron Energy	1890.61620582	Eh
Potential Energy	-2223.38262207	Eh
Kinetic Energy	1109.64406165	Eh
Virial Ratio	2.00368992
Dispersion correction	-0.020212908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.49192	-20.61285	0.87907
y	-7.43938	7.63885	0.19947
z	-5.24622	4.04594	-1.20027
μ [Debye]			3.81541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73856042	Eh
Final Single Point Energy	-1113.75877333
CPCM Dielectric	-0.01918626	Eh
Nuclear Repulsion	1503.83365077	Eh
Dispersion correction	-0.020212908	Eh

Report data

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