pyributicarb_CONF13_gas

Title:	pyributicarb_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378972
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_CONF13_gas
S	2.268488	-1.012726	1.306600
O	0.509876	-0.270133	-0.523644
O	-0.408390	5.274403	-0.524752
N	1.875448	1.337403	0.146929
N	0.700175	3.294872	-0.248077
C	-2.361807	-3.633844	1.587448
C	-1.446753	-3.214404	0.442319
C	-2.925740	-5.041318	1.392671
C	-3.540488	-2.658122	1.691295
C	-1.558488	-3.611816	2.895512
C	-0.869058	-1.946702	0.465240
C	-1.134327	-4.048698	-0.627123
C	-0.004295	-1.550174	-0.533827
C	-0.270103	-3.635812	-1.631497
C	0.310927	-2.380948	-1.592086
C	1.536623	0.038346	0.280532
C	1.242476	2.207778	-0.776249
C	2.859982	1.904276	1.053214
C	1.259765	1.955038	-2.134813
C	0.644205	2.885829	-2.964804
C	0.134016	4.174809	-1.044400
C	0.065408	4.015459	-2.431801
C	-0.328301	5.455049	0.875854
H	-3.576819	-5.296940	2.229746
H	-3.521818	-5.122385	0.481997
H	-2.139093	-5.796374	1.353427
H	-4.130520	-2.652935	0.773832
H	-4.200132	-2.944154	2.512771
H	-3.214607	-1.634637	1.879073
H	-2.187246	-3.914816	3.735293
H	-0.709260	-4.294051	2.845633
H	-1.165135	-2.620028	3.119676
H	-1.078400	-1.258338	1.273912
H	-1.562310	-5.038898	-0.691192
H	-0.043072	-4.304876	-2.450796
H	0.993219	-2.051511	-2.364098
H	2.983694	2.956428	0.817543
H	3.813559	1.391470	0.942593
H	2.539607	1.806403	2.088977
H	1.739763	1.075752	-2.537089
H	0.632448	2.726986	-4.034861
H	-0.415034	4.761596	-3.048350
H	-0.840310	4.660619	1.420034
H	-0.814227	6.405878	1.079524
H	0.705273	5.495437	1.223734

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	1.641095
O2	C13	1.379486
O2	C16	1.340175
O3	C23	1.414477
O3	C21	1.331670
N4	C16	1.349148
N4	C17	1.417908
N4	C18	1.453274
N5	C17	1.324700
N5	C21	1.314898
C6	C8	1.528706
C6	C10	1.535200
C6	C7	1.524655
C6	C9	1.533658
C7	C12	1.391892
C7	C11	1.393314
C8	H24	1.090844
C8	H25	1.091425
C8	H26	1.091083
C9	H28	1.091681
C9	H29	1.090404
C9	H27	1.090827
C10	H30	1.091961
C10	H31	1.090468
C10	H32	1.090238
C11	H33	1.082414
C11	C13	1.379559
C12	H34	1.080634
C12	C14	1.387849
C13	C15	1.381833
C14	C15	1.383413
C14	H35	1.081869
C15	H36	1.081690
C17	C19	1.381981
C18	H39	1.088588
C18	H37	1.085297
C18	H38	1.088355
C19	C20	1.390745
C19	H40	1.079522
C20	H41	1.081846
C20	C22	1.376649
C21	C22	1.398206
C22	H42	1.080591
C23	H45	1.091296
C23	H44	1.087052
C23	H43	1.090598

Total SCF energy

	Value	Units
Total Energy	-1357.39653085	Eh
Nuclear Repulsion	2053.66686630	Eh
Electronic Energy	-3411.06339715	Eh
One Electron Energy	-5934.46851076	Eh
Two Electron Energy	2523.40511361	Eh
Potential Energy	-2709.94675627	Eh
Kinetic Energy	1352.55022543	Eh
Virial Ratio	2.00358309
Dispersion correction	-0.021425991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.32729	15.83149	-0.49580
y	-13.77696	14.55843	0.78147
z	11.82857	-12.45356	-0.62499
μ [Debye]			2.83855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39653085	Eh
Final Single Point Energy	-1357.41795684
Nuclear Repulsion	2053.6668663	Eh
Dispersion correction	-0.021425991	Eh

Report data

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