pyributicarb_CONF119_water

Title:	pyributicarb_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434440
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_CONF119_water
S	-1.576106	0.203269	-0.367229
O	0.675081	0.563645	0.969477
O	-1.110750	-5.630325	-0.500614
N	-0.172358	-1.444963	1.200250
N	-0.702576	-3.528907	0.325191
C	2.420656	4.055221	-1.989132
C	1.550016	3.643471	-0.807343
C	2.444524	5.569501	-2.188581
C	1.869221	3.408338	-3.265051
C	3.858635	3.576562	-1.759052
C	1.454862	2.291459	-0.464049
C	0.826904	4.557519	-0.046182
C	0.668666	1.897942	0.598322
C	0.036974	4.142709	1.020870
C	-0.052232	2.803865	1.356744
C	-0.339121	-0.242784	0.634867
C	-1.130222	-2.475962	1.006762
C	1.031391	-1.786519	1.958192
C	-2.384774	-2.385595	1.570513
C	-3.242186	-3.466794	1.390556
C	-1.519490	-4.550189	0.172532
C	-2.818737	-4.572268	0.685862
C	0.203647	-5.634384	-1.040175
H	1.453020	5.973103	-2.401050
H	2.843320	6.094082	-1.318444
H	3.083468	5.815523	-3.037964
H	0.841425	3.722597	-3.455413
H	2.471603	3.698573	-4.128323
H	1.880515	2.318965	-3.208604
H	4.279272	4.004024	-0.847026
H	3.924176	2.490567	-1.680758
H	4.494165	3.881182	-2.592989
H	1.998147	1.537825	-1.021293
H	0.870044	5.613698	-0.271427
H	-0.512221	4.876003	1.596528
H	-0.657178	2.470602	2.189784
H	1.162678	-1.119176	2.807516
H	1.922531	-1.755791	1.333001
H	0.921078	-2.795027	2.343207
H	-2.686345	-1.511129	2.127601
H	-4.237179	-3.443882	1.813966
H	-3.458249	-5.431172	0.537022
H	0.321961	-6.600066	-1.525119
H	0.963923	-5.531886	-0.265123
H	0.342426	-4.845865	-1.780350

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	1.653267
O2	C13	1.384971
O2	C16	1.338244
O3	C23	1.420838
O3	C21	1.336745
N4	C16	1.338918
N4	C17	1.420528
N4	C18	1.462925
N5	C17	1.325184
N5	C21	1.316689
C6	C7	1.524525
C6	C8	1.527545
C6	C10	1.532917
C6	C9	1.533136
C7	C12	1.392028
C7	C11	1.398156
C8	H25	1.091495
C8	H24	1.091383
C8	H26	1.090976
C9	H29	1.090893
C9	H28	1.091943
C9	H27	1.091495
C10	H31	1.090784
C10	H30	1.091536
C10	H32	1.091853
C11	H33	1.083348
C11	C13	1.378982
C12	H34	1.080792
C12	C14	1.390919
C13	C15	1.384050
C14	H35	1.081997
C14	C15	1.383211
C15	H36	1.082118
C17	C19	1.378362
C18	H37	1.088087
C18	H38	1.089008
C18	H39	1.085124
C19	H40	1.079807
C19	C20	1.391593
C20	C22	1.377670
C20	H41	1.081579
C21	C22	1.397154
C22	H42	1.081131
C23	H45	1.090358
C23	H43	1.087065
C23	H44	1.090519

Solvation input


CPCM Dielectric	-0.02895207Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.40536925	Eh
Nuclear Repulsion	2022.99338513	Eh
Electronic Energy	-3380.39875438	Eh
One Electron Energy	-5874.30744985	Eh
Two Electron Energy	2493.90869547	Eh
Potential Energy	-2709.88807035	Eh
Kinetic Energy	1352.48270110	Eh
Virial Ratio	2.00363973
Dispersion correction	-0.021090367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.18040	-19.04720	1.13320
y	17.80701	-18.35200	-0.54499
z	-11.35780	12.59677	1.23897
μ [Debye]			4.48698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40536925	Eh
Final Single Point Energy	-1357.42645962
CPCM Dielectric	-0.02895207	Eh
Nuclear Repulsion	2022.99338513	Eh
Dispersion correction	-0.021090367	Eh

Report data

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