pyributicarb_CONF79_octanol

Title:	pyributicarb_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/254264
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF79_octanol
S	-2.637519	1.316852	0.251374
O	-0.370851	0.121857	-0.404267
O	-0.588688	-5.495509	-0.429973
N	-1.834265	-1.183466	0.617937
N	-1.145069	-3.335599	0.085888
C	2.705862	3.848031	0.313883
C	1.652515	3.163360	-0.550316
C	3.175857	5.171165	-0.287909
C	3.917795	2.917564	0.448903
C	2.125794	4.133828	1.704688
C	1.066585	1.977157	-0.100056
C	1.247643	3.654197	-1.787976
C	0.123667	1.326315	-0.868135
C	0.302086	2.981296	-2.555097
C	-0.272003	1.805890	-2.105136
C	-1.582113	0.052843	0.158593
C	-0.836407	-2.193275	0.683503
C	-3.168543	-1.514290	1.094757
C	0.336042	-1.993194	1.385322
C	1.240391	-3.050317	1.427925
C	-0.290290	-4.333741	0.151071
C	0.941303	-4.242680	0.807654
C	-1.824546	-5.610232	-1.119797
H	2.358671	5.886627	-0.398843
H	3.919460	5.627827	0.367712
H	3.645949	5.040133	-1.264334
H	4.687280	3.379729	1.071535
H	3.654027	1.964551	0.910685
H	4.363666	2.701835	-0.524124
H	1.829424	3.223320	2.227144
H	2.868727	4.635925	2.328280
H	1.249879	4.782723	1.645060
H	1.347280	1.549062	0.854832
H	1.668314	4.569461	-2.180746
H	0.010670	3.383807	-3.516708
H	-1.005535	1.275871	-2.698110
H	-3.421942	-0.923744	1.974194
H	-3.195141	-2.566366	1.360861
H	-3.914012	-1.329327	0.323524
H	0.539220	-1.062167	1.894833
H	2.174344	-2.938289	1.962748
H	1.620392	-5.083997	0.831195
H	-1.844620	-6.618460	-1.527139
H	-1.903723	-4.894144	-1.939356
H	-2.678369	-5.479154	-0.452870

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	1.649306
O2	C13	1.382187
O2	C16	1.337434
O3	C23	1.419987
O3	C21	1.332801
N4	C18	1.455026
N4	C17	1.421173
N4	C16	1.342772
N5	C17	1.325639
N5	C21	1.315744
C6	C9	1.533878
C6	C10	1.533785
C6	C8	1.527656
C6	C7	1.524846
C7	C11	1.397543
C7	C12	1.391634
C8	H24	1.091781
C8	H26	1.091587
C8	H25	1.091478
C9	H27	1.092417
C9	H29	1.091843
C9	H28	1.091352
C10	H31	1.092208
C10	H32	1.091718
C10	H30	1.090789
C11	C13	1.379360
C11	H33	1.083451
C12	C14	1.391168
C12	H34	1.081176
C13	C15	1.384456
C14	C15	1.383337
C14	H35	1.082420
C15	H36	1.081946
C17	C19	1.381021
C18	H37	1.089204
C18	H39	1.088456
C18	H38	1.085533
C19	C20	1.391823
C19	H40	1.080599
C20	C22	1.376924
C20	H41	1.082060
C21	C22	1.398647
C22	H42	1.081448
C23	H45	1.091323
C23	H44	1.091205
C23	H43	1.087591

Solvation input


CPCM Dielectric	-0.02306478Eh
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	-1357.41685434	Eh
Nuclear Repulsion	2049.17480878	Eh
Electronic Energy	-3406.59166313	Eh
One Electron Energy	-5925.99886485	Eh
Two Electron Energy	2519.40720172	Eh
Potential Energy	-2709.90750173	Eh
Kinetic Energy	1352.49064739	Eh
Virial Ratio	2.00364232
Dispersion correction	-0.021357995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.47511	-15.15032	1.32478
y	15.45997	-16.63238	-1.17241
z	3.44264	-2.98590	0.45674
μ [Debye]			4.64405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41685434	Eh
CPCM Dielectric	-0.02306478	Eh
Nuclear Repulsion	2049.17480878	Eh
Dispersion correction	-0.021357995	Eh

Report data

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