esprocarb_CONF2_octanol

Title:	esprocarb_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368053
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_CONF2_octanol
S	-0.496248	1.835633	0.006004
O	0.438267	0.069618	1.723176
N	1.826083	0.540147	-0.012566
C	2.802137	-0.479642	0.402036
C	2.748216	-1.708126	-0.527336
C	4.195768	0.121993	0.527166
C	3.632650	-2.828891	0.012863
C	1.323683	-2.220378	-0.715664
C	2.075783	1.272427	-1.247740
C	0.688027	0.667749	0.691454
C	2.596864	2.686181	-1.044632
C	-1.964994	1.468362	1.016757
C	-2.799509	0.361939	0.445147
C	-2.575937	-0.969459	0.791393
C	-3.814601	0.655192	-0.463030
C	-3.345204	-1.982092	0.235407
C	-4.586086	-0.356104	-1.017923
C	-4.351035	-1.679981	-0.672727
H	2.497855	-0.808374	1.395614
H	3.140886	-1.420856	-1.510212
H	4.626488	0.392982	-0.438599
H	4.179991	1.011055	1.158175
H	4.873964	-0.589122	0.997016
H	3.551429	-3.716118	-0.617175
H	4.687725	-2.556576	0.044242
H	3.332151	-3.117692	1.023518
H	0.666329	-1.481183	-1.176256
H	1.319588	-3.097009	-1.365886
H	0.876091	-2.517963	0.235600
H	2.799094	0.701699	-1.829063
H	1.169219	1.287238	-1.856947
H	3.558952	2.690841	-0.533244
H	2.733173	3.168307	-2.013621
H	1.906874	3.301188	-0.466332
H	-2.524505	2.404679	1.031430
H	-1.645691	1.265957	2.037919
H	-1.799340	-1.218818	1.502121
H	-4.005150	1.686678	-0.737032
H	-3.159353	-3.011121	0.516356
H	-5.373360	-0.109172	-1.718949
H	-4.951397	-2.470833	-1.104138

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	1.798972
S1	C12	1.820364
O2	C10	1.218438
N3	C9	1.457477
N3	C4	1.471240
N3	C10	1.344283
C4	C6	1.523099
C4	H19	1.089885
C4	C5	1.541367
C5	H20	1.096704
C5	C8	1.525504
C5	C7	1.526484
C6	H22	1.090345
C6	H21	1.091630
C6	H23	1.089217
C7	H25	1.090102
C7	H24	1.091200
C7	H26	1.093220
C8	H28	1.091461
C8	H27	1.091178
C8	H29	1.092611
C9	C11	1.520355
C9	H30	1.089424
C9	H31	1.092342
C11	H32	1.089565
C11	H33	1.090855
C11	H34	1.090298
C12	C13	1.499108
C12	H36	1.088896
C12	H35	1.090852
C13	C15	1.393268
C13	C14	1.393733
C14	C16	1.387918
C14	H37	1.081858
C15	H38	1.084135
C15	C17	1.387737
C16	H39	1.082762
C16	C18	1.388407
C17	C18	1.388186
C17	H40	1.082688
C18	H41	1.082588

Solvation input


CPCM Dielectric	-0.01919966Eh
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	-1113.73849766	Eh
Nuclear Repulsion	1506.81043398	Eh
Electronic Energy	-2620.54893164	Eh
One Electron Energy	-4514.17164320	Eh
Two Electron Energy	1893.62271156	Eh
Potential Energy	-2223.37885503	Eh
Kinetic Energy	1109.64035737	Eh
Virial Ratio	2.00369321
Dispersion correction	-0.020315391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.20140	-20.33323	0.86818
y	-7.69050	7.85645	0.16595
z	-5.33278	4.11864	-1.21414
μ [Debye]			3.81728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73849766	Eh
Final Single Point Energy	-1113.75881306
CPCM Dielectric	-0.01919966	Eh
Nuclear Repulsion	1506.81043398	Eh
Dispersion correction	-0.020315391	Eh

Report data

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