pyributicarb_CONF34_gas

Title:	pyributicarb_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434487
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_CONF34_gas
S	-2.226299	1.836679	1.169346
O	-1.344002	0.063826	-0.580524
O	1.547430	-3.295373	0.418155
N	-2.261537	-0.814402	1.225139
N	-0.360087	-2.103643	0.814785
C	2.792444	2.691843	-0.373616
C	1.551483	2.240948	-1.136988
C	3.717309	3.552491	-1.234165
C	3.589243	1.468751	0.099535
C	2.349080	3.518423	0.841500
C	0.652610	1.373606	-0.521245
C	1.252368	2.677828	-2.425047
C	-0.501346	0.975782	-1.169979
C	0.094873	2.265548	-3.069819
C	-0.799227	1.411891	-2.447045
C	-1.915989	0.331288	0.600242
C	-1.683662	-2.055165	0.855168
C	-3.043203	-0.747487	2.446915
C	-2.491588	-3.146423	0.601695
C	-1.863070	-4.352747	0.303567
C	0.220804	-3.238152	0.496803
C	-0.490536	-4.417825	0.243295
C	2.272193	-2.088773	0.571934
H	4.599012	3.836796	-0.657902
H	4.064983	3.018827	-2.120631
H	3.234988	4.475590	-1.559338
H	3.896327	0.847043	-0.743335
H	4.490205	1.783335	0.629564
H	3.016284	0.843338	0.785606
H	3.216496	3.853001	1.414486
H	1.789689	4.401504	0.530891
H	1.706845	2.947321	1.512899
H	0.838339	1.003379	0.479284
H	1.920458	3.348957	-2.945554
H	-0.115171	2.621249	-4.069892
H	-1.708024	1.089508	-2.936731
H	-3.291130	-1.758036	2.759877
H	-3.959096	-0.182639	2.285930
H	-2.480261	-0.256684	3.241601
H	-3.568667	-3.059740	0.619843
H	-2.455691	-5.234921	0.100914
H	0.031647	-5.332703	0.002513
H	3.317678	-2.350586	0.429663
H	2.139099	-1.656110	1.564883
H	1.980115	-1.343994	-0.170665

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	1.639016
O2	C16	1.338997
O2	C13	1.374478
O3	C23	1.415914
O3	C21	1.330187
N4	C18	1.451970
N4	C17	1.417854
N4	C16	1.350002
N5	C17	1.325078
N5	C21	1.313643
C6	C10	1.535029
C6	C8	1.528606
C6	C9	1.534508
C6	C7	1.525132
C7	C11	1.392621
C7	C12	1.392634
C8	H24	1.091013
C8	H25	1.091557
C8	H26	1.091092
C9	H27	1.091445
C9	H28	1.091616
C9	H29	1.090925
C10	H30	1.092092
C10	H31	1.090517
C10	H32	1.090596
C11	H33	1.082877
C11	C13	1.382293
C12	H34	1.080595
C12	C14	1.387624
C13	C15	1.381963
C14	H35	1.082029
C14	C15	1.384194
C15	H36	1.081497
C17	C19	1.381245
C18	H38	1.088039
C18	H39	1.090558
C18	H37	1.086564
C19	H40	1.080714
C19	C20	1.392527
C20	C22	1.375397
C20	H41	1.081896
C21	C22	1.400678
C22	H42	1.080580
C23	H43	1.087118
C23	H44	1.091265
C23	H45	1.091540

Total SCF energy

	Value	Units
Total Energy	-1357.39424006	Eh
Nuclear Repulsion	2127.48661970	Eh
Electronic Energy	-3484.88085976	Eh
One Electron Energy	-6082.04518038	Eh
Two Electron Energy	2597.16432062	Eh
Potential Energy	-2709.94033640	Eh
Kinetic Energy	1352.54609633	Eh
Virial Ratio	2.00358446
Dispersion correction	-0.023885178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.15891	-21.83901	0.31991
y	11.42551	-12.66925	-1.24373
z	1.00991	-1.06715	-0.05724
μ [Debye]			3.26746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39424006	Eh
Final Single Point Energy	-1357.41812524
Nuclear Repulsion	2127.4866197	Eh
Dispersion correction	-0.023885178	Eh

Report data

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