pyributicarb_CONF78_octanol

Title:	pyributicarb_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378938
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_CONF78_octanol
S	2.753132	-1.511500	0.851677
O	1.119830	-0.439612	-0.924739
O	-1.487390	3.233266	-0.269191
N	2.544227	0.987458	-0.023157
N	0.525285	2.149738	-0.176388
C	-2.633541	-2.414980	1.602303
C	-1.657327	-2.400474	0.430549
C	-2.407859	-1.246236	2.559736
C	-2.454982	-3.721754	2.384532
C	-4.068863	-2.328753	1.069609
C	-0.665803	-1.435326	0.305020
C	-1.742722	-3.379543	-0.565340
C	0.202881	-1.457989	-0.776997
C	-0.872262	-3.387082	-1.641250
C	0.120028	-2.420771	-1.759706
C	2.109204	-0.280777	-0.036719
C	1.777099	2.035908	-0.600486
C	3.754250	1.329559	0.708801
C	2.352806	2.892039	-1.516467
C	1.560088	3.928416	-2.005523
C	-0.220270	3.115109	-0.665763
C	0.254257	4.053903	-1.589646
C	-2.020328	2.234907	0.590205
H	-1.412500	-1.263479	3.008014
H	-2.541920	-0.278526	2.071049
H	-3.130039	-1.296512	3.376582
H	-1.441052	-3.811870	2.779397
H	-3.144366	-3.757248	3.231235
H	-2.650417	-4.600282	1.767804
H	-4.781783	-2.332964	1.896830
H	-4.226765	-1.410421	0.500651
H	-4.320294	-3.168588	0.420579
H	-0.556464	-0.648382	1.039195
H	-2.502279	-4.149081	-0.505453
H	-0.961123	-4.154689	-2.399056
H	0.805246	-2.418281	-2.597532
H	4.601911	0.747977	0.351155
H	3.627569	1.142070	1.774718
H	3.966239	2.384978	0.566254
H	3.373769	2.759656	-1.846230
H	1.968418	4.626043	-2.724682
H	-0.388558	4.841088	-1.959213
H	-1.481240	2.177993	1.536161
H	-2.016217	1.253226	0.113758
H	-3.049077	2.529019	0.785553

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	1.648809
O2	C16	1.338906
O2	C13	1.378301
O3	C23	1.421023
O3	C21	1.332975
N4	C18	1.454975
N4	C16	1.340839
N4	C17	1.421633
N5	C17	1.326595
N5	C21	1.314261
C6	C10	1.533410
C6	C9	1.533435
C6	C7	1.525192
C6	C8	1.527604
C7	C12	1.399165
C7	C11	1.389384
C8	H24	1.091783
C8	H25	1.092360
C8	H26	1.091471
C9	H29	1.091036
C9	H27	1.091830
C9	H28	1.092436
C10	H31	1.091778
C10	H32	1.090771
C10	H30	1.092047
C11	H33	1.081780
C11	C13	1.387763
C12	C14	1.383958
C12	H34	1.082914
C13	C15	1.378235
C14	C15	1.390118
C14	H35	1.082306
C15	H36	1.082350
C17	C19	1.379645
C18	H39	1.085895
C18	H38	1.089669
C18	H37	1.088429
C19	C20	1.393433
C19	H40	1.081034
C20	H41	1.081946
C20	C22	1.376189
C21	C22	1.400025
C22	H42	1.081412
C23	H43	1.090270
C23	H44	1.091199
C23	H45	1.087652

Solvation input


CPCM Dielectric	-0.02409764Eh
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	-1357.41605521	Eh
Nuclear Repulsion	2122.99376249	Eh
Electronic Energy	-3480.40981770	Eh
One Electron Energy	-6073.89830953	Eh
Two Electron Energy	2593.48849183	Eh
Potential Energy	-2709.91251882	Eh
Kinetic Energy	1352.49646360	Eh
Virial Ratio	2.00363742
Dispersion correction	-0.023756326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.67169	20.08130	-0.59039
y	-8.21941	9.96980	1.75039
z	12.29073	-12.87177	-0.58104
μ [Debye]			4.92220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41605521	Eh
Final Single Point Energy	-1357.43981154
CPCM Dielectric	-0.02409764	Eh
Nuclear Repulsion	2122.99376249	Eh
Dispersion correction	-0.023756326	Eh

Report data

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