pyributicarb_CONF16_gas

Title:	pyributicarb_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434492
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_CONF16_gas
S	-2.255065	1.039929	-1.312564
O	-0.482129	0.278095	0.492687
O	0.209440	-5.352713	0.513370
N	-1.884607	-1.312994	-0.150498
N	-0.798116	-3.319424	0.242897
C	2.496630	3.597549	-1.535729
C	1.512079	3.207070	-0.438690
C	3.035629	5.016315	-1.353263
C	1.786791	3.522747	-2.894335
C	3.686457	2.629816	-1.522661
C	0.940161	1.936169	-0.459438
C	1.137081	4.068355	0.588331
C	0.025891	1.561200	0.502836
C	0.221111	3.677386	1.555486
C	-0.349858	2.418168	1.519857
C	-1.526480	-0.019214	-0.292786
C	-1.263667	-2.195521	0.768657
C	-2.896418	-1.859810	-1.039941
C	-1.219570	-1.922261	2.123199
C	-0.630175	-2.874932	2.947362
C	-0.254897	-4.217999	1.033959
C	-0.133566	-4.044022	2.415882
C	0.094415	-5.534940	-0.884654
H	3.731050	5.252996	-2.159707
H	2.241320	5.763877	-1.381646
H	3.578501	5.131108	-0.413370
H	0.935632	4.203605	-2.932024
H	2.473323	3.794822	-3.698737
H	1.411563	2.521540	-3.107619
H	4.403434	2.897007	-2.301345
H	4.205857	2.658517	-0.563867
H	3.381301	1.598265	-1.701470
H	1.194712	1.227030	-1.236817
H	1.556821	5.062364	0.648962
H	-0.053848	4.367427	2.342217
H	-1.071961	2.106629	2.262608
H	-3.835851	-1.324649	-0.914634
H	-3.039799	-2.908362	-0.800337
H	-2.590987	-1.770612	-2.080939
H	-1.636450	-1.013141	2.528994
H	-0.574699	-2.700871	4.013698
H	0.323288	-4.807504	3.029201
H	0.536499	-6.505754	-1.093713
H	0.628014	-4.763971	-1.441770
H	-0.946580	-5.533259	-1.212229

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	1.640904
O2	C13	1.380053
O2	C16	1.340160
O3	C23	1.414535
O3	C21	1.331990
N4	C16	1.349951
N4	C17	1.417486
N4	C18	1.453918
N5	C17	1.325262
N5	C21	1.314649
C6	C9	1.534691
C6	C8	1.528630
C6	C10	1.533743
C6	C7	1.524896
C7	C11	1.393811
C7	C12	1.391836
C8	H26	1.091461
C8	H24	1.090862
C8	H25	1.091138
C9	H28	1.091977
C9	H27	1.090624
C9	H29	1.090276
C10	H32	1.090500
C10	H30	1.091694
C10	H31	1.090819
C11	H33	1.082586
C11	C13	1.379298
C12	H34	1.080700
C12	C14	1.388253
C13	C15	1.381996
C14	C15	1.383078
C14	H35	1.081991
C15	H36	1.081743
C17	C19	1.382534
C18	H39	1.088541
C18	H38	1.085094
C18	H37	1.088409
C19	C20	1.390760
C19	H40	1.079332
C20	H41	1.081872
C20	C22	1.376903
C21	C22	1.398106
C22	H42	1.080639
C23	H45	1.091320
C23	H43	1.087025
C23	H44	1.090642

Total SCF energy

	Value	Units
Total Energy	-1357.39669076	Eh
Nuclear Repulsion	2051.04446010	Eh
Electronic Energy	-3408.44115087	Eh
One Electron Energy	-5929.21313165	Eh
Two Electron Energy	2520.77198078	Eh
Potential Energy	-2709.93987535	Eh
Kinetic Energy	1352.54318459	Eh
Virial Ratio	2.00358843
Dispersion correction	-0.021377831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.93315	-16.43475	0.49840
y	13.53722	-14.28655	-0.74934
z	-11.37097	11.99508	0.62411
μ [Debye]			2.78373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39669076	Eh
Final Single Point Energy	-1357.41806859
Nuclear Repulsion	2051.0444601	Eh
Dispersion correction	-0.021377831	Eh

Report data

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