pyributicarb_CONF122_water

Title:	pyributicarb_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434439
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_CONF122_water
S	-2.472580	1.221335	-0.981887
O	-0.440323	0.013450	0.193072
O	0.667649	-4.371110	0.292053
N	-2.408633	-0.927989	0.575451
N	-0.867695	-2.682459	0.469251
C	2.419857	3.957660	-0.332459
C	1.879939	2.639797	-0.876477
C	1.251309	4.914946	-0.069543
C	3.380875	4.633951	-1.307965
C	3.168229	3.691769	0.978841
C	0.949922	1.917908	-0.122980
C	2.267654	2.113986	-2.106086
C	0.437158	0.730822	-0.602503
C	1.747520	0.910709	-2.571043
C	0.822168	0.203863	-1.824208
C	-1.753730	0.055794	-0.062001
C	-1.727202	-1.998491	1.213683
C	-3.864846	-0.912800	0.621786
C	-2.016330	-2.313430	2.525574
C	-1.362771	-3.413389	3.077387
C	-0.230772	-3.694028	1.014256
C	-0.450572	-4.121061	2.328346
C	0.965316	-3.906256	-1.018392
H	1.623348	5.869463	0.308054
H	0.690102	5.114795	-0.984194
H	0.553508	4.521806	0.670877
H	2.902765	4.867676	-2.260963
H	3.732087	5.574557	-0.880753
H	4.261036	4.021995	-1.512796
H	3.558152	4.625475	1.389187
H	2.522336	3.245428	1.736454
H	4.013399	3.019068	0.821920
H	0.615755	2.280892	0.841515
H	2.985219	2.635136	-2.723961
H	2.068486	0.523168	-3.528984
H	0.410018	-0.731652	-2.180719
H	-4.212013	-1.839839	1.067785
H	-4.274723	-0.838571	-0.383683
H	-4.233775	-0.074508	1.212010
H	-2.718476	-1.729338	3.103743
H	-1.562114	-3.700781	4.100920
H	0.081017	-4.971809	2.731379
H	1.724188	-4.580549	-1.407594
H	1.365899	-2.891002	-1.006391
H	0.093781	-3.937308	-1.673523

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	1.649673
O2	C16	1.338616
O2	C13	1.384751
O3	C23	1.421957
O3	C21	1.336854
N4	C18	1.457029
N4	C16	1.342785
N4	C17	1.420445
N5	C21	1.313763
N5	C17	1.326930
C6	C10	1.533058
C6	C8	1.533305
C6	C9	1.527265
C6	C7	1.524543
C7	C11	1.397789
C7	C12	1.392386
C8	H24	1.091831
C8	H25	1.091549
C8	H26	1.090737
C9	H28	1.091146
C9	H29	1.091389
C9	H27	1.091523
C10	H31	1.091043
C10	H30	1.091893
C10	H32	1.091542
C11	C13	1.379146
C11	H33	1.083363
C12	H34	1.080864
C12	C14	1.390899
C13	C15	1.385093
C14	H35	1.082062
C14	C15	1.383355
C15	H36	1.082662
C17	C19	1.379797
C18	H39	1.089590
C18	H38	1.088337
C18	H37	1.085745
C19	H40	1.080950
C19	C20	1.393394
C20	C22	1.376215
C20	H41	1.081643
C21	C22	1.399107
C22	H42	1.081108
C23	H43	1.087215
C23	H44	1.091490
C23	H45	1.090749

Solvation input


CPCM Dielectric	-0.02811558Eh
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	-1357.40481067	Eh
Nuclear Repulsion	2076.95684221	Eh
Electronic Energy	-3434.36165288	Eh
One Electron Energy	-5982.18710235	Eh
Two Electron Energy	2547.82544946	Eh
Potential Energy	-2709.88797538	Eh
Kinetic Energy	1352.48316470	Eh
Virial Ratio	2.00363897
Dispersion correction	-0.022079904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.91184	-15.52744	0.38440
y	19.27096	-20.42659	-1.15563
z	-0.53096	1.91701	1.38605
μ [Debye]			4.68985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40481067	Eh
Final Single Point Energy	-1357.42689058
CPCM Dielectric	-0.02811558	Eh
Nuclear Repulsion	2076.95684221	Eh
Dispersion correction	-0.022079904	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License