pyributicarb_CONF8_octanol

Title:	pyributicarb_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434450
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_CONF8_octanol
S	-2.232204	1.067850	-1.325425
O	-0.349785	0.169248	0.297616
O	-0.030112	-5.465465	0.506337
N	-1.901398	-1.320647	-0.218334
N	-0.916533	-3.378701	0.197703
C	2.585932	3.713699	-1.509627
C	1.632639	3.154493	-0.458449
C	1.968990	4.981484	-2.113344
C	2.850012	2.721511	-2.640881
C	3.926442	4.062422	-0.852297
C	1.046551	1.897945	-0.574453
C	1.308300	3.923094	0.663881
C	0.166585	1.447855	0.396805
C	0.432920	3.456286	1.629501
C	-0.155436	2.204967	1.503748
C	-1.480326	-0.055925	-0.379812
C	-1.304251	-2.218162	0.708157
C	-3.013438	-1.813465	-1.018075
C	-1.211413	-1.910027	2.051541
C	-0.659387	-2.875480	2.888830
C	-0.412419	-4.289009	1.002707
C	-0.248752	-4.086057	2.376546
C	-0.188500	-5.693241	-0.886100
H	1.793621	5.751745	-1.360703
H	2.634502	5.407610	-2.867503
H	1.014068	4.766381	-2.596989
H	3.537626	3.163263	-3.364025
H	3.308317	1.797701	-2.282178
H	1.938920	2.459464	-3.182271
H	4.620896	4.458967	-1.596218
H	3.821967	4.817934	-0.072253
H	4.390081	3.182201	-0.402720
H	1.259835	1.253786	-1.416665
H	1.744548	4.905920	0.791847
H	0.201829	4.071747	2.489373
H	-0.842917	1.830594	2.251627
H	-3.912171	-1.231197	-0.821879
H	-3.205015	-2.849362	-0.755504
H	-2.786698	-1.757959	-2.081560
H	-1.570690	-0.969897	2.444461
H	-0.568325	-2.678458	3.948946
H	0.173960	-4.858461	3.004521
H	0.383796	-4.982724	-1.484546
H	-1.235620	-5.648049	-1.190459
H	0.190031	-6.696579	-1.067585

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	1.649962
O2	C13	1.382502
O2	C16	1.337062
O3	C23	1.419806
O3	C21	1.332888
N4	C18	1.455709
N4	C16	1.342721
N4	C17	1.421444
N5	C17	1.325798
N5	C21	1.315607
C6	C10	1.533185
C6	C8	1.533744
C6	C9	1.527714
C6	C7	1.525272
C7	C11	1.391355
C7	C12	1.398416
C8	H25	1.092358
C8	H24	1.091112
C8	H26	1.091814
C9	H27	1.091281
C9	H28	1.091850
C9	H29	1.091724
C10	H31	1.090955
C10	H30	1.092215
C10	H32	1.091728
C11	H33	1.081551
C11	C13	1.385736
C12	H34	1.082883
C12	C14	1.384421
C13	C15	1.379217
C14	H35	1.082393
C14	C15	1.388444
C15	H36	1.082639
C17	C19	1.381393
C18	H37	1.088692
C18	H39	1.088803
C18	H38	1.085692
C19	C20	1.392079
C19	H40	1.080421
C20	H41	1.082107
C20	C22	1.377154
C21	C22	1.398360
C22	H42	1.081502
C23	H44	1.091392
C23	H45	1.087617
C23	H43	1.091098

Solvation input


CPCM Dielectric	-0.02294925Eh
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	-1357.41754914	Eh
Nuclear Repulsion	2043.82924200	Eh
Electronic Energy	-3401.24679114	Eh
One Electron Energy	-5915.48696115	Eh
Two Electron Energy	2514.24017002	Eh
Potential Energy	-2709.90223277	Eh
Kinetic Energy	1352.48468363	Eh
Virial Ratio	2.00364726
Dispersion correction	-0.021346502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70866	-16.09190	0.61675
y	14.83550	-15.84282	-1.00733
z	-10.33613	11.41518	1.07905
μ [Debye]			4.06643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41754914	Eh
Final Single Point Energy	-1357.43889564
CPCM Dielectric	-0.02294925	Eh
Nuclear Repulsion	2043.829242	Eh
Dispersion correction	-0.021346502	Eh

Report data

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