pyributicarb_CONF62_octanol

Title:	pyributicarb_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434456
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_CONF62_octanol
S	-2.697580	1.579450	-0.854420
O	-1.115968	0.443203	0.929084
O	1.472907	-3.234190	0.366635
N	-2.519932	-0.947504	-0.056894
N	-0.524224	-2.135787	0.178855
C	2.589245	2.408811	-1.621206
C	1.715619	2.378017	-0.371169
C	1.712670	2.751927	-2.832192
C	3.235675	1.034222	-1.832710
C	3.701968	3.450170	-1.520800
C	0.675753	1.452126	-0.291719
C	1.901336	3.241394	0.707316
C	-0.146246	1.414393	0.819994
C	1.073962	3.185449	1.821436
C	0.033230	2.273348	1.888925
C	-2.078865	0.317265	0.006654
C	-1.793746	-2.012330	0.542831
C	-3.715021	-1.259750	-0.825206
C	-2.422220	-2.870251	1.421878
C	-1.663114	-3.915691	1.944347
C	0.188282	-3.109295	0.700243
C	-0.338326	-4.047859	1.595851
C	2.048137	-2.238683	-0.468692
H	0.924770	2.013930	-2.991804
H	1.233996	3.725699	-2.711439
H	2.315489	2.789093	-3.742366
H	2.495027	0.247650	-1.984745
H	3.875836	1.049314	-2.717667
H	3.856770	0.750525	-0.980681
H	4.302144	3.436452	-2.432368
H	3.311364	4.463197	-1.407245
H	4.377196	3.252575	-0.685936
H	0.502152	0.749606	-1.098283
H	2.698215	3.971824	0.695083
H	1.241240	3.866087	2.646215
H	-0.617938	2.224299	2.752112
H	-3.907136	-2.326522	-0.760681
H	-3.577285	-0.995172	-1.872969
H	-4.579283	-0.720342	-0.440889
H	-3.457286	-2.730816	1.701268
H	-2.112207	-4.613438	2.638749
H	0.280123	-4.840632	1.994094
H	1.997484	-1.250777	-0.008529
H	1.571021	-2.202680	-1.449156
H	3.091808	-2.519444	-0.591951

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	1.648444
O2	C16	1.339369
O2	C13	1.376761
O3	C23	1.421160
O3	C21	1.333100
N4	C16	1.340977
N4	C17	1.421573
N4	C18	1.454661
N5	C17	1.326426
N5	C21	1.314240
C6	C8	1.533819
C6	C9	1.533656
C6	C7	1.525373
C6	C10	1.527306
C7	C12	1.393930
C7	C11	1.394599
C8	H24	1.091285
C8	H25	1.091761
C8	H26	1.092332
C9	H29	1.091877
C9	H28	1.092329
C9	H27	1.091041
C10	H32	1.091776
C10	H31	1.091646
C10	H30	1.091492
C11	H33	1.083613
C11	C13	1.383117
C12	H34	1.081061
C12	C14	1.388863
C13	C15	1.382978
C14	H35	1.082363
C14	C15	1.385499
C15	H36	1.082367
C17	C19	1.379758
C18	H38	1.089394
C18	H37	1.085852
C18	H39	1.088857
C19	C20	1.393614
C19	H40	1.081139
C20	C22	1.376220
C20	H41	1.082003
C21	C22	1.400119
C22	H42	1.081465
C23	H43	1.090997
C23	H45	1.087782
C23	H44	1.090984

Solvation input


CPCM Dielectric	-0.02377527Eh
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	-1357.41599199	Eh
Nuclear Repulsion	2127.91891926	Eh
Electronic Energy	-3485.33491125	Eh
One Electron Energy	-6083.71352550	Eh
Two Electron Energy	2598.37861425	Eh
Potential Energy	-2709.90956799	Eh
Kinetic Energy	1352.49357600	Eh
Virial Ratio	2.00363951
Dispersion correction	-0.023987806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.08553	-19.57835	0.50718
y	7.92804	-9.77180	-1.84377
z	-12.68169	13.18613	0.50444
μ [Debye]			5.02683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41599199	Eh
Final Single Point Energy	-1357.4399798
CPCM Dielectric	-0.02377527	Eh
Nuclear Repulsion	2127.91891926	Eh
Dispersion correction	-0.023987806	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License