pyributicarb_CONF74_water

Title:	pyributicarb_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378910
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_CONF74_water
S	2.567816	-1.330487	-0.199904
O	0.351859	-0.044246	0.462998
O	0.511319	5.449582	0.543896
N	1.826363	1.178807	-0.634305
N	1.114227	3.314151	-0.039916
C	-2.566301	-3.920934	-0.418376
C	-1.644101	-3.108234	0.483794
C	-2.735815	-3.283749	-1.796814
C	-3.949292	-4.026709	0.235729
C	-1.980118	-5.326156	-0.601774
C	-1.013653	-1.945658	0.050950
C	-1.407698	-3.524471	1.797477
C	-0.191868	-1.236854	0.911338
C	-0.586599	-2.800925	2.646978
C	0.034474	-1.637768	2.211339
C	1.550919	-0.032658	-0.133547
C	0.839216	2.201578	-0.707868
C	3.142703	1.460969	-1.187168
C	-0.293928	2.028264	-1.475166
C	-1.200794	3.083996	-1.520166
C	0.256638	4.310540	-0.106004
C	-0.937927	4.246391	-0.831271
C	1.715619	5.554092	1.291386
H	-3.408745	-3.894116	-2.401289
H	-3.169895	-2.283738	-1.736679
H	-1.790462	-3.209882	-2.338055
H	-4.395129	-3.040614	0.379189
H	-4.623730	-4.607861	-0.396483
H	-3.908080	-4.518658	1.208465
H	-2.624306	-5.922738	-1.251559
H	-0.990300	-5.285479	-1.060925
H	-1.886844	-5.858543	0.346123
H	-1.154218	-1.570393	-0.954147
H	-1.876637	-4.426022	2.171410
H	-0.426024	-3.144600	3.660339
H	0.675977	-1.063046	2.866197
H	3.174420	2.499595	-1.500237
H	3.341832	0.830055	-2.052195
H	3.921170	1.293656	-0.445311
H	-0.467350	1.113541	-2.024237
H	-2.106251	2.993747	-2.105206
H	-1.618142	5.086770	-0.852234
H	1.705464	6.548318	1.733223
H	2.598025	5.457750	0.657132
H	1.767755	4.812051	2.090005

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	1.650104
O2	C16	1.339308
O2	C13	1.385266
O3	C23	1.421268
O3	C21	1.335908
N4	C18	1.455343
N4	C16	1.339506
N4	C17	1.423352
N5	C17	1.326503
N5	C21	1.316289
C6	C8	1.528015
C6	C10	1.533589
C6	C9	1.533527
C6	C7	1.524744
C7	C11	1.391546
C7	C12	1.398178
C8	H26	1.091829
C8	H25	1.091817
C8	H24	1.091225
C9	H28	1.091923
C9	H29	1.090838
C9	H27	1.091666
C10	H31	1.091885
C10	H30	1.092295
C10	H32	1.091167
C11	H33	1.082036
C11	C13	1.384919
C12	C14	1.385415
C12	H34	1.082831
C13	C15	1.379118
C14	C15	1.388685
C14	H35	1.082034
C15	H36	1.081975
C17	C19	1.379420
C18	H37	1.085247
C18	H39	1.088281
C18	H38	1.089026
C19	H40	1.080866
C19	C20	1.392480
C20	H41	1.081790
C20	C22	1.376531
C21	C22	1.398968
C22	H42	1.081374
C23	H45	1.091391
C23	H43	1.088030
C23	H44	1.090963

Solvation input


CPCM Dielectric	-0.02755444Eh
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	-1357.40619243	Eh
Nuclear Repulsion	2050.92357147	Eh
Electronic Energy	-3408.32976390	Eh
One Electron Energy	-5929.70983252	Eh
Two Electron Energy	2521.38006861	Eh
Potential Energy	-2709.88034353	Eh
Kinetic Energy	1352.47415110	Eh
Virial Ratio	2.00364668
Dispersion correction	-0.021439879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50101	14.11179	-1.38923
y	-16.47462	17.67433	1.19971
z	-4.14413	3.50963	-0.63450
μ [Debye]			4.93649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40619243	Eh
Final Single Point Energy	-1357.42763231
CPCM Dielectric	-0.02755444	Eh
Nuclear Repulsion	2050.92357147	Eh
Dispersion correction	-0.021439879	Eh

Report data

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