pyributicarb_CONF100_octanol

Title:	pyributicarb_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434476
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_CONF100_octanol
S	-2.913213	1.435895	-0.357283
O	-0.684098	0.232761	0.382354
O	0.861122	-3.887356	-0.389218
N	-2.515583	-0.945163	0.754876
N	-0.819703	-2.458570	0.210902
C	3.044140	3.322738	-0.136071
C	1.972242	2.443599	-0.771912
C	3.967162	2.433098	0.707009
C	2.391998	4.378223	0.764500
C	3.894200	4.043717	-1.180895
C	1.058173	1.777865	0.049889
C	1.877288	2.239586	-2.145136
C	0.110980	0.933648	-0.493131
C	0.919340	1.382856	-2.678209
C	0.030344	0.710950	-1.860190
C	-2.014494	0.192039	0.249005
C	-1.676801	-2.030188	1.126682
C	-3.953900	-1.086449	0.924884
C	-1.808283	-2.605012	2.375012
C	-0.992741	-3.697740	2.662336
C	-0.031949	-3.467460	0.506824
C	-0.084856	-4.146272	1.730293
C	1.046929	-3.114401	-1.568181
H	3.427726	1.924440	1.507845
H	4.448234	1.668427	0.093787
H	4.755022	3.031166	1.170619
H	1.817161	3.933901	1.578215
H	3.157113	5.011254	1.219236
H	1.719414	5.025676	0.198449
H	4.436739	3.349636	-1.825403
H	3.297298	4.699666	-1.817725
H	4.638525	4.666153	-0.681183
H	1.087756	1.900688	1.125882
H	2.555923	2.736130	-2.824412
H	0.874483	1.231497	-3.749114
H	-0.697683	0.025242	-2.274280
H	-4.335963	-0.388760	1.669285
H	-4.173873	-2.100585	1.244071
H	-4.464979	-0.903576	-0.018636
H	-2.508004	-2.220106	3.103826
H	-1.061391	-4.182070	3.627503
H	0.571147	-4.982513	1.929639
H	1.827647	-3.619294	-2.132599
H	1.375987	-2.099499	-1.336319
H	0.143057	-3.063726	-2.176804

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	1.649987
O2	C16	1.337682
O2	C13	1.374724
O3	C21	1.332959
O3	C23	1.421948
N4	C17	1.420941
N4	C16	1.341724
N4	C18	1.455205
N5	C17	1.325436
N5	C21	1.313768
C6	C10	1.527766
C6	C9	1.533090
C6	C7	1.525170
C6	C8	1.534344
C7	C11	1.397884
C7	C12	1.391539
C8	H24	1.091358
C8	H25	1.091876
C8	H26	1.092402
C9	H29	1.091778
C9	H28	1.092206
C9	H27	1.090867
C10	H32	1.091402
C10	H30	1.091553
C10	H31	1.091840
C11	H33	1.083384
C11	C13	1.380126
C12	H34	1.080980
C12	C14	1.391337
C13	C15	1.387425
C14	H35	1.082478
C14	C15	1.382363
C15	H36	1.082446
C17	C19	1.380593
C18	H37	1.089438
C18	H39	1.088519
C18	H38	1.085698
C19	H40	1.081172
C19	C20	1.393456
C20	C22	1.376278
C20	H41	1.082052
C21	C22	1.400165
C22	H42	1.081378
C23	H44	1.091817
C23	H43	1.087660
C23	H45	1.090860

Solvation input


CPCM Dielectric	-0.02369340Eh
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	-1357.41490046	Eh
Nuclear Repulsion	2090.36678553	Eh
Electronic Energy	-3447.78168599	Eh
One Electron Energy	-6008.68039468	Eh
Two Electron Energy	2560.89870869	Eh
Potential Energy	-2709.90461839	Eh
Kinetic Energy	1352.48971793	Eh
Virial Ratio	2.00364157
Dispersion correction	-0.022425242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.36370	-20.60507	0.75863
y	14.54798	-16.13532	-1.58734
z	-0.62651	1.59834	0.97183
μ [Debye]			5.10871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41490046	Eh
Final Single Point Energy	-1357.4373257
CPCM Dielectric	-0.0236934	Eh
Nuclear Repulsion	2090.36678553	Eh
Dispersion correction	-0.022425242	Eh

Report data

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