pyributicarb_CONF113_gas

Title:	pyributicarb_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378976
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_CONF113_gas
S	2.511267	-1.323510	0.500656
O	0.355945	0.174515	0.197662
O	-0.287429	3.333696	-3.081950
N	2.255765	1.298853	0.196628
N	0.959858	2.356620	-1.435763
C	-2.419899	-3.332045	2.183527
C	-1.801383	-2.684171	0.950030
C	-1.299226	-3.788472	3.128213
C	-3.272046	-4.551155	1.832181
C	-3.313479	-2.310603	2.898477
C	-0.986799	-1.562636	1.106971
C	-1.997118	-3.165524	-0.340174
C	-0.397414	-0.964573	0.014363
C	-1.400189	-2.551974	-1.434463
C	-0.589968	-1.444831	-1.268832
C	1.687810	0.076621	0.275891
C	1.526898	2.434394	-0.240905
C	3.687742	1.429041	0.402848
C	1.479760	3.566980	0.549620
C	0.809573	4.676825	0.041329
C	0.305708	3.400443	-1.892100
C	0.206311	4.610006	-1.193050
C	-0.260113	2.094052	-3.764256
H	-0.642127	-4.507384	2.637333
H	-0.679123	-2.957287	3.464704
H	-1.718617	-4.265724	4.016370
H	-2.686326	-5.333385	1.346411
H	-3.693288	-4.980982	2.742137
H	-4.107725	-4.295023	1.178524
H	-3.766462	-2.753979	3.787668
H	-2.755176	-1.431294	3.221304
H	-4.118953	-1.967731	2.247295
H	-0.793979	-1.149639	2.088940
H	-2.620383	-4.031326	-0.512457
H	-1.567745	-2.948796	-2.427012
H	-0.109135	-0.961721	-2.109043
H	3.975115	1.044825	1.380554
H	3.955081	2.480272	0.334295
H	4.241418	0.871080	-0.352823
H	1.937836	3.582368	1.528535
H	0.750976	5.587019	0.623711
H	-0.329101	5.447008	-1.617968
H	-0.806434	2.253455	-4.690678
H	-0.747343	1.305781	-3.187159
H	0.757736	1.774669	-3.992541

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	1.639807
O2	C16	1.337747
O2	C13	1.377922
O3	C21	1.331169
O3	C23	1.415276
N4	C16	1.350077
N4	C18	1.452596
N4	C17	1.418498
N5	C21	1.313667
N5	C17	1.324866
C6	C8	1.535143
C6	C9	1.528341
C6	C10	1.533943
C6	C7	1.524407
C7	C11	1.394998
C7	C12	1.390913
C8	H25	1.090240
C8	H24	1.090677
C8	H26	1.092008
C9	H27	1.091295
C9	H29	1.091435
C9	H28	1.090970
C10	H31	1.090460
C10	H32	1.091049
C10	H30	1.091987
C11	H33	1.082594
C11	C13	1.377986
C12	H34	1.080627
C12	C14	1.389329
C13	C15	1.383587
C14	C15	1.381904
C14	H35	1.081987
C15	H36	1.081920
C17	C19	1.381992
C18	H37	1.089089
C18	H39	1.090374
C18	H38	1.086856
C19	C20	1.392575
C19	H40	1.080900
C20	H41	1.082153
C20	C22	1.375529
C21	C22	1.400569
C22	H42	1.080645
C23	H45	1.090934
C23	H43	1.087260
C23	H44	1.091698

Total SCF energy

	Value	Units
Total Energy	-1357.39468189	Eh
Nuclear Repulsion	2076.58210474	Eh
Electronic Energy	-3433.97678663	Eh
One Electron Energy	-5980.40134612	Eh
Two Electron Energy	2546.42455948	Eh
Potential Energy	-2709.93631309	Eh
Kinetic Energy	1352.54163120	Eh
Virial Ratio	2.00358810
Dispersion correction	-0.022010403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.52458	15.07123	-0.45336
y	-15.97842	17.10690	1.12848
z	10.70891	-10.73220	-0.02329
μ [Debye]			3.09174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39468189	Eh
Final Single Point Energy	-1357.4166923
Nuclear Repulsion	2076.58210474	Eh
Dispersion correction	-0.022010403	Eh

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