pyributicarb_CONF55_water

Title:	pyributicarb_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378914
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_CONF55_water
S	2.525555	-1.243604	0.536541
O	0.200051	0.015134	0.534460
O	0.461500	5.515318	-0.049141
N	1.842990	1.127126	-0.440404
N	1.092723	3.318339	-0.246662
C	-2.196159	-4.146835	-0.436366
C	-1.619215	-3.164016	0.576894
C	-1.073100	-4.670067	-1.339414
C	-3.242014	-3.423865	-1.294046
C	-2.867787	-5.341084	0.238001
C	-0.929646	-2.037937	0.122675
C	-1.757604	-3.326427	1.953565
C	-0.409130	-1.128798	1.021745
C	-1.233249	-2.397978	2.845535
C	-0.547667	-1.284854	2.388772
C	1.493101	-0.004785	0.186112
C	0.889028	2.124036	-0.786500
C	3.239451	1.382299	-0.761913
C	-0.134580	1.847705	-1.668711
C	-1.005434	2.888345	-1.979985
C	0.271776	4.297115	-0.564289
C	-0.814760	4.134823	-1.428572
C	1.592699	5.733355	0.782528
H	-1.474301	-5.375812	-2.069473
H	-0.584688	-3.869286	-1.896072
H	-0.307790	-5.189543	-0.759894
H	-3.670764	-4.109489	-2.027943
H	-4.059027	-3.039547	-0.680669
H	-2.811355	-2.584129	-1.841622
H	-3.256916	-6.019249	-0.522925
H	-2.170643	-5.910017	0.855907
H	-3.708905	-5.041293	0.865473
H	-0.797615	-1.858264	-0.937797
H	-2.284124	-4.181423	2.353795
H	-1.359806	-2.548327	3.909582
H	-0.135315	-0.556109	3.074092
H	3.640713	0.576826	-1.373658
H	3.843581	1.471373	0.139548
H	3.307029	2.308886	-1.323432
H	-0.251059	0.867543	-2.107886
H	-1.824537	2.719436	-2.665482
H	-1.467751	4.965395	-1.658286
H	1.545874	5.143741	1.697981
H	1.571967	6.788730	1.040059
H	2.527509	5.513789	0.266542

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	1.650283
O2	C16	1.339299
O2	C13	1.384604
O3	C23	1.420853
O3	C21	1.336185
N4	C16	1.340212
N4	C18	1.455536
N4	C17	1.422552
N5	C17	1.326377
N5	C21	1.316375
C6	C7	1.524957
C6	C10	1.527117
C6	C9	1.533660
C6	C8	1.533143
C7	C11	1.396379
C7	C12	1.393109
C8	H25	1.090717
C8	H24	1.091799
C8	H26	1.091512
C9	H27	1.092022
C9	H29	1.091083
C9	H28	1.091532
C10	H32	1.091364
C10	H31	1.091560
C10	H30	1.091026
C11	H33	1.083658
C11	C13	1.380506
C12	H34	1.080937
C12	C14	1.390171
C13	C15	1.382863
C14	H35	1.082043
C14	C15	1.384811
C15	H36	1.082020
C17	C19	1.379285
C18	H38	1.088825
C18	H37	1.088131
C18	H39	1.085557
C19	H40	1.080352
C19	C20	1.392196
C20	C22	1.376270
C20	H41	1.081372
C21	C22	1.397814
C22	H42	1.081210
C23	H45	1.090101
C23	H44	1.086540
C23	H43	1.089904

Solvation input


CPCM Dielectric	-0.02778669Eh
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	-1357.40639026	Eh
Nuclear Repulsion	2052.57470034	Eh
Electronic Energy	-3409.98109060	Eh
One Electron Energy	-5932.96124356	Eh
Two Electron Energy	2522.98015296	Eh
Potential Energy	-2709.89575315	Eh
Kinetic Energy	1352.48936289	Eh
Virial Ratio	2.00363554
Dispersion correction	-0.021500329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.58833	11.37383	-1.21451
y	-17.83209	18.91880	1.08671
z	-5.81832	4.66263	-1.15568
μ [Debye]			5.07824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40639026	Eh
Final Single Point Energy	-1357.42789059
CPCM Dielectric	-0.02778669	Eh
Nuclear Repulsion	2052.57470034	Eh
Dispersion correction	-0.021500329	Eh

Report data

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