pyributicarb_CONF24_water

Title:	pyributicarb_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378923
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_CONF24_water
S	2.263422	-1.033929	1.315205
O	0.404834	-0.161019	-0.352686
O	-0.224936	5.374763	-0.426064
N	1.932983	1.343837	0.187714
N	0.809516	3.344824	-0.167092
C	-2.631340	-3.604113	1.477749
C	-1.620544	-3.103788	0.452005
C	-3.931238	-3.995402	0.764923
C	-2.960071	-2.549039	2.532234
C	-2.051110	-4.832548	2.189106
C	-1.039507	-1.842037	0.530308
C	-1.236471	-3.933129	-0.606487
C	-0.110609	-1.445087	-0.417439
C	-0.311800	-3.517734	-1.549950
C	0.268284	-2.258935	-1.463986
C	1.519820	0.078828	0.348883
C	1.302012	2.242573	-0.716685
C	3.031431	1.856651	0.994123
C	1.274996	1.986956	-2.072188
C	0.678288	2.944205	-2.888652
C	0.264195	4.248684	-0.952831
C	0.161819	4.095730	-2.338727
C	-0.129232	5.565329	0.979050
H	-4.666915	-4.348302	1.490516
H	-4.365807	-3.144049	0.237810
H	-3.780178	-4.795732	0.039632
H	-3.394287	-1.648527	2.093815
H	-3.689521	-2.951319	3.236784
H	-2.081665	-2.254774	3.109451
H	-2.760463	-5.213913	2.926689
H	-1.834646	-5.643761	1.492726
H	-1.125876	-4.586409	2.713593
H	-1.294645	-1.153124	1.324034
H	-1.666464	-4.922245	-0.701425
H	-0.036138	-4.179097	-2.360716
H	0.992989	-1.921683	-2.193857
H	2.772471	1.871589	2.051501
H	3.260470	2.867873	0.673323
H	3.918808	1.241970	0.860315
H	1.710502	1.089482	-2.487262
H	0.633551	2.787840	-3.958010
H	-0.297813	4.861503	-2.948079
H	-0.660764	4.790973	1.532627
H	-0.594687	6.527139	1.179457
H	0.907632	5.595479	1.315940

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	1.650742
O2	C16	1.338999
O2	C13	1.385173
O3	C23	1.421204
O3	C21	1.335959
N4	C16	1.340495
N4	C18	1.455974
N4	C17	1.422599
N5	C17	1.326485
N5	C21	1.315950
C6	C10	1.533541
C6	C8	1.533285
C6	C7	1.524528
C6	C9	1.527476
C7	C11	1.391313
C7	C12	1.398472
C8	H25	1.091559
C8	H26	1.090594
C8	H24	1.091899
C9	H29	1.091498
C9	H27	1.091639
C9	H28	1.091017
C10	H32	1.091663
C10	H31	1.090811
C10	H30	1.092085
C11	H33	1.081526
C11	C13	1.385152
C12	H34	1.082708
C12	C14	1.384808
C13	C15	1.378829
C14	C15	1.388691
C14	H35	1.082004
C15	H36	1.082427
C17	C19	1.379659
C18	H37	1.088729
C18	H39	1.087739
C18	H38	1.085330
C19	C20	1.392480
C19	H40	1.080468
C20	H41	1.081655
C20	C22	1.376651
C21	C22	1.398064
C22	H42	1.081194
C23	H45	1.090638
C23	H43	1.090230
C23	H44	1.087148

Solvation input


CPCM Dielectric	-0.02686667Eh
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	-1357.40622314	Eh
Nuclear Repulsion	2046.07184684	Eh
Electronic Energy	-3403.47806998	Eh
One Electron Energy	-5920.15291515	Eh
Two Electron Energy	2516.67484517	Eh
Potential Energy	-2709.89312608	Eh
Kinetic Energy	1352.48690295	Eh
Virial Ratio	2.00363724
Dispersion correction	-0.021304970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.31782	16.68420	-0.63362
y	-14.30137	15.38497	1.08360
z	10.30898	-11.47222	-1.16324
μ [Debye]			4.34995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40622314	Eh
Final Single Point Energy	-1357.42752811
CPCM Dielectric	-0.02686667	Eh
Nuclear Repulsion	2046.07184684	Eh
Dispersion correction	-0.021304970	Eh

Report data

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