pyributicarb_CONF81_water

Title:	pyributicarb_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378907
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_CONF81_water
S	2.620487	-1.779559	-0.261499
O	1.131262	0.152032	0.756081
O	-1.563397	3.252816	-1.219364
N	2.333148	0.756564	-0.996426
N	0.383933	2.047647	-1.118850
C	-2.562344	-3.114206	0.355438
C	-1.565905	-2.296922	1.170160
C	-2.323863	-2.985929	-1.147998
C	-3.980661	-2.621701	0.665600
C	-2.441950	-4.594162	0.737612
C	-0.629676	-1.462711	0.572134
C	-1.585824	-2.360717	2.568119
C	0.260622	-0.737442	1.352494
C	-0.699187	-1.623237	3.332840
C	0.246949	-0.802553	2.729366
C	1.994328	-0.253910	-0.185833
C	1.694172	2.025374	-0.910764
C	3.420182	0.592342	-1.951261
C	2.449765	3.151826	-0.664091
C	1.782057	4.374520	-0.634338
C	-0.238056	3.204275	-1.053454
C	0.419883	4.417740	-0.823441
C	-2.279336	2.029468	-1.328073
H	-3.048020	-3.599129	-1.686470
H	-2.444880	-1.959526	-1.499427
H	-1.327866	-3.327249	-1.436603
H	-4.101849	-1.571249	0.394075
H	-4.715104	-3.198404	0.099460
H	-4.226852	-2.724543	1.723551
H	-3.145331	-5.191756	0.154311
H	-1.438100	-4.973906	0.539323
H	-2.663677	-4.767865	1.791063
H	-0.582579	-1.362305	-0.504071
H	-2.307957	-2.991218	3.071145
H	-0.736789	-1.686643	4.412352
H	0.945608	-0.223624	3.318942
H	3.477420	1.480255	-2.573175
H	3.231879	-0.266560	-2.591821
H	4.374351	0.449536	-1.446244
H	3.515677	3.088269	-0.496229
H	2.332741	5.286127	-0.445686
H	-0.128795	5.348802	-0.792429
H	-2.120933	1.387094	-0.460103
H	-2.014714	1.477818	-2.230633
H	-3.329949	2.304751	-1.377222

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	1.650880
O2	C16	1.340475
O2	C13	1.380176
O3	C23	1.421607
O3	C21	1.336567
N4	C17	1.423203
N4	C16	1.338999
N4	C18	1.456132
N5	C21	1.314890
N5	C17	1.326847
C6	C9	1.533096
C6	C10	1.533239
C6	C8	1.527628
C6	C7	1.524669
C7	C12	1.399556
C7	C11	1.389269
C8	H24	1.091041
C8	H26	1.091697
C8	H25	1.091627
C9	H27	1.091724
C9	H29	1.091076
C9	H28	1.092020
C10	H31	1.091439
C10	H32	1.090456
C10	H30	1.091835
C11	C13	1.388383
C11	H33	1.081904
C12	C14	1.383763
C12	H34	1.082609
C13	C15	1.378478
C14	C15	1.390279
C14	H35	1.082026
C15	H36	1.082073
C17	C19	1.378645
C18	H38	1.087882
C18	H39	1.088979
C18	H37	1.085561
C19	H40	1.080919
C19	C20	1.393449
C20	H41	1.081605
C20	C22	1.375916
C21	C22	1.399388
C22	H42	1.081150
C23	H43	1.091379
C23	H44	1.090393
C23	H45	1.087191

Solvation input


CPCM Dielectric	-0.02811056Eh
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	-1357.40451408	Eh
Nuclear Repulsion	2108.56565139	Eh
Electronic Energy	-3465.97016547	Eh
One Electron Energy	-6045.27805404	Eh
Two Electron Energy	2579.30788857	Eh
Potential Energy	-2709.88860622	Eh
Kinetic Energy	1352.48409213	Eh
Virial Ratio	2.00363806
Dispersion correction	-0.022799157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.63361	20.09152	-0.54209
y	-14.77761	16.63785	1.86024
z	-2.54530	2.12229	-0.42301
μ [Debye]			5.04102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40451408	Eh
Final Single Point Energy	-1357.42731324
CPCM Dielectric	-0.02811056	Eh
Nuclear Repulsion	2108.56565139	Eh
Dispersion correction	-0.022799157	Eh

Report data

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