pyributicarb_CONF43_octanol

Title:	pyributicarb_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434460
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF43_octanol
S	-2.694080	1.805913	0.038170
O	-1.246033	-0.186100	-0.908171
O	1.647117	-2.841912	1.300547
N	-2.425969	-0.696291	0.891030
N	-0.389507	-1.818950	1.106719
C	2.548034	2.878005	-0.344481
C	1.608774	2.092984	-1.254049
C	3.190392	1.934469	0.680296
C	1.734107	3.950572	0.390946
C	3.667959	3.565195	-1.123031
C	0.588458	1.335483	-0.680261
C	1.707665	2.106590	-2.644357
C	-0.296834	0.631709	-1.476884
C	0.815808	1.389712	-3.431699
C	-0.203431	0.647587	-2.856938
C	-2.087457	0.273174	0.027833
C	-1.703006	-1.918801	0.952978
C	-3.506376	-0.472990	1.839712
C	-2.373662	-3.123468	0.892554
C	-1.610412	-4.284332	1.003404
C	0.322291	-2.921508	1.178329
C	-0.243988	-4.201635	1.143302
C	2.251153	-1.556961	1.242277
H	3.884325	2.486603	1.317897
H	2.453638	1.470031	1.337059
H	3.754772	1.137743	0.191180
H	0.931900	3.515479	0.989695
H	2.374575	4.522618	1.066132
H	1.278980	4.653124	-0.310094
H	4.293060	2.850457	-1.662118
H	3.289076	4.292957	-1.842972
H	4.316359	4.105672	-0.431208
H	0.483635	1.286667	0.396754
H	2.485059	2.675764	-3.134699
H	0.913339	1.415400	-4.509393
H	-0.903219	0.087684	-3.463902
H	-3.289111	0.389781	2.467757
H	-3.604401	-1.346913	2.476401
H	-4.450993	-0.300544	1.326031
H	-3.445234	-3.165707	0.755649
H	-2.092585	-5.252090	0.961735
H	0.376739	-5.083948	1.219023
H	1.921032	-0.913571	2.058907
H	2.050624	-1.061582	0.291177
H	3.321669	-1.726774	1.335138

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	C16	1.648450
O2	C16	1.339787
O2	C13	1.375945
O3	C23	1.421040
O3	C21	1.332830
N4	C18	1.455040
N4	C17	1.421634
N4	C16	1.341477
N5	C21	1.314313
N5	C17	1.326230
C6	C9	1.534187
C6	C10	1.527286
C6	C8	1.533966
C6	C7	1.525051
C7	C12	1.393887
C7	C11	1.394305
C8	H24	1.092213
C8	H25	1.090801
C8	H26	1.092031
C9	H28	1.092388
C9	H29	1.091869
C9	H27	1.091486
C10	H32	1.091401
C10	H30	1.091887
C10	H31	1.091561
C11	C13	1.383347
C11	H33	1.083205
C12	C14	1.388967
C12	H34	1.081081
C13	C15	1.383302
C14	H35	1.082403
C14	C15	1.385622
C15	H36	1.082405
C17	C19	1.380092
C18	H37	1.089045
C18	H39	1.088994
C18	H38	1.085690
C19	C20	1.393716
C19	H40	1.081108
C20	C22	1.376054
C20	H41	1.082027
C21	C22	1.400223
C22	H42	1.081440
C23	H45	1.087871
C23	H43	1.090786
C23	H44	1.090964

Solvation input


CPCM Dielectric	-0.02352436Eh
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	-1357.41542200	Eh
Nuclear Repulsion	2133.30501273	Eh
Electronic Energy	-3490.72043472	Eh
One Electron Energy	-6094.47259852	Eh
Two Electron Energy	2603.75216380	Eh
Potential Energy	-2709.90788859	Eh
Kinetic Energy	1352.49246659	Eh
Virial Ratio	2.00363991
Dispersion correction	-0.024260053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.52272	-19.96188	0.56084
y	13.79121	-15.57529	-1.78408
z	3.62815	-2.92933	0.69882
μ [Debye]			5.07458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.415422	Eh
Final Single Point Energy	-1357.43968205
CPCM Dielectric	-0.02352436	Eh
Nuclear Repulsion	2133.30501273	Eh
Dispersion correction	-0.024260053	Eh

Report data

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