pyributicarb_CONF57_octanol

Title:	pyributicarb_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378943
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_CONF57_octanol
S	2.639393	-1.471045	0.967150
O	1.085597	-0.398701	-0.873327
O	-1.524211	3.193522	-0.894269
N	2.437664	1.042369	0.130668
N	0.456862	2.168153	-0.396126
C	-2.574979	-2.445254	1.753830
C	-1.710410	-2.330199	0.502042
C	-2.193136	-1.419746	2.819965
C	-2.398108	-3.848299	2.348899
C	-4.047000	-2.230737	1.384342
C	-0.681539	-1.402757	0.395506
C	-1.933813	-3.185033	-0.583014
C	0.108988	-1.359923	-0.745915
C	-1.152841	-3.115965	-1.723177
C	-0.109219	-2.202378	-1.815462
C	2.017488	-0.232030	0.072760
C	1.770620	2.090447	-0.556463
C	3.612650	1.370832	0.925527
C	2.499304	2.990571	-1.309403
C	1.797383	4.028635	-1.918123
C	-0.197708	3.128947	-1.007879
C	0.430167	4.111035	-1.783092
C	-2.189254	2.165982	-0.172200
H	-2.827715	-1.550072	3.698275
H	-1.158615	-1.531501	3.150466
H	-2.328069	-0.392731	2.473702
H	-1.357754	-4.035716	2.621921
H	-3.003198	-3.958236	3.251585
H	-2.705258	-4.631076	1.653611
H	-4.677225	-2.315625	2.272462
H	-4.209419	-1.239473	0.955977
H	-4.403559	-2.967144	0.662592
H	-0.480550	-0.703512	1.195865
H	-2.730584	-3.917226	-0.541567
H	-1.348650	-3.786150	-2.550207
H	0.512974	-2.147692	-2.699412
H	4.514423	0.930330	0.501648
H	3.491415	1.004623	1.943018
H	3.727194	2.449762	0.959743
H	3.569100	2.892247	-1.429556
H	2.328303	4.760825	-2.512030
H	-0.143780	4.895924	-2.256245
H	-1.882905	2.137140	0.874574
H	-2.025226	1.183561	-0.618527
H	-3.248974	2.405647	-0.224548

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	1.649805
O2	C16	1.338387
O2	C13	1.376207
O3	C23	1.421093
O3	C21	1.332924
N4	C18	1.456118
N4	C16	1.343128
N4	C17	1.419706
N5	C17	1.325785
N5	C21	1.313708
C6	C10	1.532770
C6	C9	1.534251
C6	C7	1.525677
C6	C8	1.527781
C7	C12	1.399284
C7	C11	1.389271
C8	H25	1.091766
C8	H26	1.092183
C8	H24	1.091377
C9	H29	1.091103
C9	H27	1.091789
C9	H28	1.092274
C10	H31	1.092008
C10	H32	1.091033
C10	H30	1.092313
C11	H33	1.081626
C11	C13	1.389104
C12	C14	1.383712
C12	H34	1.082898
C13	C15	1.378867
C14	C15	1.390074
C14	H35	1.082344
C15	H36	1.082350
C17	C19	1.381348
C18	H39	1.085533
C18	H38	1.088161
C18	H37	1.089454
C19	C20	1.393130
C19	H40	1.081003
C20	H41	1.081991
C20	C22	1.376337
C21	C22	1.399885
C22	H42	1.081360
C23	H44	1.091450
C23	H45	1.087744
C23	H43	1.091062

Solvation input


CPCM Dielectric	-0.02352864Eh
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	-1357.41491160	Eh
Nuclear Repulsion	2122.37659342	Eh
Electronic Energy	-3479.79150501	Eh
One Electron Energy	-6072.68155575	Eh
Two Electron Energy	2592.89005074	Eh
Potential Energy	-2709.90322455	Eh
Kinetic Energy	1352.48831296	Eh
Virial Ratio	2.00364262
Dispersion correction	-0.023515603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.07580	19.61312	-0.46268
y	-8.84248	10.61053	1.76805
z	12.77898	-13.26043	-0.48145
μ [Debye]			4.80384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.4149116	Eh
Final Single Point Energy	-1357.4384272
CPCM Dielectric	-0.02352864	Eh
Nuclear Repulsion	2122.37659342	Eh
Dispersion correction	-0.023515603	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License