pyributicarb_CONF108_gas

Title:	pyributicarb_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434502
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_CONF108_gas
S	-2.572209	1.264529	-1.106122
O	-0.935968	0.358443	0.757480
O	1.569396	-3.423717	0.551612
N	-2.404346	-1.124446	0.032129
N	-0.412381	-2.310870	0.320462
C	2.809875	2.484940	-1.559945
C	1.720916	2.538527	-0.494398
C	3.666875	3.750743	-1.576347
C	2.158028	2.326636	-2.939827
C	3.729394	1.288345	-1.284434
C	0.856575	1.455092	-0.350114
C	1.537624	3.628301	0.351486
C	-0.142898	1.473652	0.601064
C	0.529412	3.634578	1.305993
C	-0.326092	2.555958	1.440181
C	-1.941928	0.138452	-0.094941
C	-1.664875	-2.124239	0.711399
C	-3.613295	-1.505911	-0.677401
C	-2.271017	-2.878165	1.698218
C	-1.517554	-3.890191	2.287049
C	0.299733	-3.243782	0.909649
C	-0.211927	-4.088639	1.902427
C	2.121806	-2.528737	-0.395102
H	4.431037	3.669301	-2.350744
H	3.076797	4.641635	-1.797068
H	4.182466	3.909991	-0.627788
H	2.920080	2.288800	-3.721016
H	1.567063	1.413273	-3.013286
H	1.492714	3.162832	-3.157915
H	4.196580	1.368646	-0.301969
H	3.189083	0.341226	-1.317012
H	4.524046	1.234678	-2.031427
H	0.947337	0.581032	-0.983289
H	2.181857	4.492765	0.277789
H	0.406850	4.496696	1.948062
H	-1.120001	2.552047	2.174331
H	-3.477681	-1.403238	-1.753722
H	-4.451027	-0.875493	-0.384233
H	-3.842331	-2.542528	-0.446403
H	-3.286876	-2.678883	2.008453
H	-1.953806	-4.507964	3.060634
H	0.408301	-4.855291	2.343932
H	3.153817	-2.841850	-0.532641
H	2.101265	-1.498434	-0.034358
H	1.599040	-2.570341	-1.351925

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	1.639448
O2	C13	1.377359
O2	C16	1.336777
O3	C23	1.415067
O3	C21	1.331394
N4	C16	1.350884
N4	C17	1.416973
N4	C18	1.452758
N5	C17	1.325294
N5	C21	1.313230
C6	C7	1.524498
C6	C9	1.534288
C6	C8	1.528717
C6	C10	1.534034
C7	C11	1.393461
C7	C12	1.391662
C8	H25	1.091145
C8	H24	1.090994
C8	H26	1.091310
C9	H27	1.091976
C9	H29	1.090609
C9	H28	1.090352
C10	H31	1.090886
C10	H32	1.091948
C10	H30	1.090848
C11	H33	1.083111
C11	C13	1.379866
C12	H34	1.080632
C12	C14	1.388386
C13	C15	1.381689
C14	H35	1.081906
C14	C15	1.383226
C15	H36	1.081334
C17	C19	1.381892
C18	H37	1.089679
C18	H39	1.086459
C18	H38	1.088655
C19	C20	1.392345
C19	H40	1.080707
C20	C22	1.375492
C20	H41	1.081847
C21	C22	1.400424
C22	H42	1.080447
C23	H43	1.087200
C23	H44	1.091825
C23	H45	1.091112

Total SCF energy

	Value	Units
Total Energy	-1357.39432496	Eh
Nuclear Repulsion	2111.67230429	Eh
Electronic Energy	-3469.06662925	Eh
One Electron Energy	-6050.46067413	Eh
Two Electron Energy	2581.39404488	Eh
Potential Energy	-2709.94758382	Eh
Kinetic Energy	1352.55325885	Eh
Virial Ratio	2.00357921
Dispersion correction	-0.023119989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.71378	-20.31385	0.39993
y	8.75614	-9.77227	-1.01613
z	-11.22020	11.76846	0.54825
μ [Debye]			3.10583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39432496	Eh
Final Single Point Energy	-1357.41744495
Nuclear Repulsion	2111.67230429	Eh
Dispersion correction	-0.023119989	Eh

Report data

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