pyributicarb_CONF113_gas

Title:	pyributicarb_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434499
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	-1.764813	1.675652	1.806817
O	-1.195968	0.211830	-0.320087
O	1.319973	-3.645161	-0.253449
N	-2.040639	-0.925202	1.370832
N	-0.369273	-2.325429	0.534531
C	3.045866	2.630590	-0.659562
C	1.589679	2.460104	-1.080613
C	3.721773	3.801135	-1.372523
C	3.824229	1.351557	-0.994982
C	3.107333	2.888484	0.851677
C	0.831447	1.439226	-0.510734
C	0.966773	3.283426	-2.014146
C	-0.493013	1.266968	-0.859245
C	-0.364171	3.095755	-2.362416
C	-1.112277	2.085944	-1.783885
C	-1.646262	0.290117	0.937798
C	-1.667777	-2.109795	0.684659
C	-2.666055	-1.048623	2.675535
C	-2.639440	-2.991133	0.253716
C	-2.212544	-4.166827	-0.358627
C	0.020487	-3.423470	-0.071575
C	-0.868932	-4.400989	-0.535136
C	2.227313	-2.644773	0.168106
H	4.757123	3.888341	-1.039754
H	3.740370	3.668043	-2.455641
H	3.230717	4.750879	-1.154377
H	3.423310	0.480453	-0.474648
H	3.792762	1.139888	-2.064769
H	4.871368	1.452023	-0.702290
H	4.142858	3.009078	1.176639
H	2.562483	3.794923	1.117605
H	2.675814	2.069068	1.427043
H	1.262006	0.768166	0.222534
H	1.513539	4.087708	-2.485279
H	-0.823829	3.752294	-3.089339
H	-2.152514	1.936481	-2.038781
H	-1.970233	-0.772185	3.468682
H	-2.973829	-2.081367	2.817310
H	-3.535470	-0.397852	2.749592
H	-3.689116	-2.766329	0.378112
H	-2.938125	-4.888289	-0.709956
H	-0.498913	-5.296261	-1.013895
H	3.218134	-3.023612	-0.070192
H	2.158528	-2.455002	1.240250
H	2.062978	-1.703054	-0.359665

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	1.639804
O2	C16	1.338345
O2	C13	1.377735
O3	C23	1.414832
O3	C21	1.330748
N4	C16	1.349093
N4	C18	1.452112
N4	C17	1.418845
N5	C17	1.324820
N5	C21	1.313382
C6	C7	1.525395
C6	C10	1.534318
C6	C8	1.528182
C6	C9	1.534367
C7	C11	1.393510
C7	C12	1.391889
C8	H24	1.091004
C8	H26	1.091209
C8	H25	1.091423
C9	H28	1.090980
C9	H29	1.091908
C9	H27	1.091011
C10	H30	1.091996
C10	H31	1.090509
C10	H32	1.090274
C11	H33	1.083229
C11	C13	1.380336
C12	H34	1.080643
C12	C14	1.388497
C13	C15	1.381727
C14	H35	1.082010
C14	C15	1.383502
C15	H36	1.081390
C17	C19	1.380796
C18	H38	1.086915
C18	H39	1.088517
C18	H37	1.090719
C19	H40	1.080662
C19	C20	1.392645
C20	C22	1.375238
C20	H41	1.081854
C21	C22	1.400535
C22	H42	1.080572
C23	H43	1.087213
C23	H44	1.090980
C23	H45	1.091963

Total SCF energy

	Value	Units
Total Energy	-1357.39468083	Eh
Nuclear Repulsion	2108.25475240	Eh
Electronic Energy	-3465.64943324	Eh
One Electron Energy	-6043.65471876	Eh
Two Electron Energy	2578.00528552	Eh
Potential Energy	-2709.94168533	Eh
Kinetic Energy	1352.54700450	Eh
Virial Ratio	2.00358411
Dispersion correction	-0.022890043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.04002	-22.87554	0.16449
y	9.93445	-11.13138	-1.19693
z	-2.16524	1.76922	-0.39602
μ [Debye]			3.23171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39468083	Eh
Final Single Point Energy	-1357.41757088
Nuclear Repulsion	2108.2547524	Eh
Dispersion correction	-0.022890043	Eh

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