pyributicarb_CONF107_water

Title:	pyributicarb_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378933
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_CONF107_water
S	2.415942	-1.446024	0.374125
O	0.351435	0.195058	0.185151
O	-0.387451	3.548970	-2.817538
N	2.324428	1.191873	0.101060
N	0.959060	2.414106	-1.352127
C	-2.376233	-3.443877	2.123917
C	-1.847551	-2.635444	0.944715
C	-3.908832	-3.405491	2.127587
C	-1.878953	-2.907518	3.464353
C	-1.903038	-4.895575	1.977981
C	-0.965717	-1.571171	1.105784
C	-2.229649	-2.974535	-0.356771
C	-0.486018	-0.892532	-0.002141
C	-1.750305	-2.278007	-1.453578
C	-0.862337	-1.223305	-1.287571
C	1.678646	0.019832	0.200030
C	1.645895	2.400041	-0.216639
C	3.766152	1.244024	0.302971
C	1.770307	3.494969	0.612895
C	1.136527	4.671351	0.217912
C	0.337455	3.520380	-1.694702
C	0.401360	4.700218	-0.945141
C	-0.527655	2.346285	-3.561717
H	-4.298029	-3.986127	2.966439
H	-4.278774	-2.383739	2.230466
H	-4.334736	-3.825017	1.215427
H	-2.196887	-1.877878	3.638729
H	-2.284478	-3.515299	4.274601
H	-0.791034	-2.943991	3.545263
H	-2.269672	-5.499240	2.810768
H	-2.265631	-5.352963	1.056444
H	-0.813248	-4.958212	1.976290
H	-0.634457	-1.259349	2.086836
H	-2.914354	-3.796895	-0.522050
H	-2.064575	-2.559113	-2.450028
H	-0.476377	-0.675791	-2.137989
H	4.112767	2.252351	0.098952
H	4.270479	0.561123	-0.377882
H	4.031723	0.978012	1.324977
H	2.337147	3.442399	1.531796
H	1.211785	5.557634	0.833254
H	-0.111505	5.593560	-1.273458
H	0.431508	1.968563	-3.916722
H	-1.147818	2.598416	-4.418349
H	-1.024468	1.567515	-2.980828

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	1.650045
O2	C16	1.338811
O2	C13	1.385373
O3	C23	1.421236
O3	C21	1.336812
N4	C16	1.341831
N4	C18	1.456728
N4	C17	1.421622
N5	C17	1.327130
N5	C21	1.314379
C6	C10	1.533831
C6	C8	1.533084
C6	C7	1.524331
C6	C9	1.527003
C7	C11	1.391493
C7	C12	1.398159
C8	H24	1.091918
C8	H26	1.090611
C8	H25	1.091521
C9	H29	1.091533
C9	H27	1.091626
C9	H28	1.091032
C10	H30	1.091955
C10	H31	1.090829
C10	H32	1.091590
C11	H33	1.081401
C11	C13	1.384976
C12	H34	1.082781
C12	C14	1.384885
C13	C15	1.379622
C14	H35	1.081988
C14	C15	1.388683
C15	H36	1.082565
C17	C19	1.379301
C18	H39	1.088938
C18	H37	1.085582
C18	H38	1.088237
C19	H40	1.080949
C19	C20	1.393400
C20	H41	1.081576
C20	C22	1.376225
C21	C22	1.399265
C22	H42	1.081149
C23	H43	1.090273
C23	H44	1.087194
C23	H45	1.091209

Solvation input


CPCM Dielectric	-0.02814447Eh
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	-1357.40454785	Eh
Nuclear Repulsion	2073.75701598	Eh
Electronic Energy	-3431.16156383	Eh
One Electron Energy	-5975.82235119	Eh
Two Electron Energy	2544.66078736	Eh
Potential Energy	-2709.89041936	Eh
Kinetic Energy	1352.48587152	Eh
Virial Ratio	2.00363677
Dispersion correction	-0.022009129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.30085	14.82676	-0.47408
y	-16.86362	18.58191	1.71829
z	10.32467	-10.11992	0.20474
μ [Debye]			4.56052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40454785	Eh
Final Single Point Energy	-1357.42655698
CPCM Dielectric	-0.02814447	Eh
Nuclear Repulsion	2073.75701598	Eh
Dispersion correction	-0.022009129	Eh

Report data

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