pyributicarb_CONF96_octanol

Title:	pyributicarb_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/254253
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF96_octanol
S	-2.887920	1.518075	-0.117141
O	-0.657856	0.236709	0.459663
O	0.823707	-3.818960	-0.569077
N	-2.499916	-0.931706	0.839657
N	-0.832473	-2.422054	0.158570
C	3.076667	3.309995	-0.146910
C	1.968360	2.455408	-0.753105
C	3.845931	4.093827	-1.209185
C	4.061558	2.389236	0.584824
C	2.480301	4.312351	0.848787
C	1.098194	1.761194	0.092717
C	1.791145	2.311015	-2.125689
C	0.105442	0.956850	-0.429276
C	0.791248	1.490243	-2.637476
C	-0.060113	0.797427	-1.797561
C	-1.993387	0.224157	0.379985
C	-1.679156	-2.058396	1.111753
C	-3.934328	-1.048659	1.059458
C	-1.818019	-2.739618	2.305195
C	-1.021720	-3.867672	2.491842
C	-0.060088	-3.464741	0.363363
C	-0.120947	-4.246823	1.523070
C	0.957009	-2.994086	-1.718633
H	4.616927	4.700261	-0.730747
H	4.349274	3.440649	-1.924270
H	3.198930	4.772361	-1.768644
H	3.579727	1.833069	1.390961
H	4.509011	1.663457	-0.097414
H	4.872299	2.972600	1.027253
H	1.758597	4.973083	0.364747
H	1.974594	3.822644	1.682021
H	3.269363	4.936996	1.273046
H	1.193224	1.836368	1.169309
H	2.433721	2.830943	-2.822233
H	0.680954	1.386410	-3.709320
H	-0.827828	0.147526	-2.197178
H	-4.476475	-0.758650	0.161643
H	-4.262928	-0.416878	1.884261
H	-4.174603	-2.082689	1.287074
H	-2.509197	-2.409512	3.068131
H	-1.100018	-4.435510	3.409553
H	0.519677	-5.109453	1.645128
H	0.031465	-2.935976	-2.293137
H	1.725027	-3.461242	-2.331189
H	1.277518	-1.984124	-1.456899

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	1.649711
O2	C13	1.375296
O2	C16	1.337965
O3	C23	1.421149
O3	C21	1.332670
N4	C18	1.455860
N4	C17	1.420251
N4	C16	1.343089
N5	C17	1.325774
N5	C21	1.313665
C6	C9	1.534028
C6	C10	1.533552
C6	C8	1.527936
C6	C7	1.525167
C7	C11	1.398047
C7	C12	1.391489
C8	H26	1.091794
C8	H25	1.091486
C8	H24	1.091375
C9	H29	1.092409
C9	H28	1.091979
C9	H27	1.091485
C10	H32	1.092152
C10	H30	1.091658
C10	H31	1.090794
C11	C13	1.380218
C11	H33	1.083389
C12	C14	1.391182
C12	H34	1.080927
C13	C15	1.387454
C14	C15	1.382124
C14	H35	1.082495
C15	H36	1.082336
C17	C19	1.381177
C18	H38	1.089690
C18	H37	1.088164
C18	H39	1.085707
C19	C20	1.393354
C19	H40	1.081096
C20	C22	1.376106
C20	H41	1.082019
C21	C22	1.400099
C22	H42	1.081401
C23	H45	1.091446
C23	H43	1.090900
C23	H44	1.087801

Solvation input


CPCM Dielectric	-0.02356470Eh
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	-1357.41464177	Eh
Nuclear Repulsion	2091.35538553	Eh
Electronic Energy	-3448.77002730	Eh
One Electron Energy	-6010.67293618	Eh
Two Electron Energy	2561.90290888	Eh
Potential Energy	-2709.90384041	Eh
Kinetic Energy	1352.48919864	Eh
Virial Ratio	2.00364176
Dispersion correction	-0.022470377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.29659	-20.61971	0.67688
y	14.35682	-16.02476	-1.66793
z	-1.32688	2.11641	0.78953
μ [Debye]			4.99613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41464177	Eh
CPCM Dielectric	-0.0235647	Eh
Nuclear Repulsion	2091.35538553	Eh
Dispersion correction	-0.022470377	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License