pyributicarb_CONF25_gas

Title:	pyributicarb_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378968
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_CONF25_gas
S	2.105137	-0.984842	1.437955
O	0.455930	-0.246043	-0.490442
O	-0.209183	5.389324	-0.564104
N	1.835939	1.344146	0.201327
N	0.776346	3.352941	-0.244596
C	-2.557152	-3.543889	1.526430
C	-1.571950	-3.157637	0.428588
C	-1.835306	-3.497460	2.880245
C	-3.122760	-4.950446	1.330028
C	-3.729924	-2.555532	1.534507
C	-0.990881	-1.891443	0.453645
C	-1.200485	-4.020101	-0.598883
C	-0.068812	-1.522276	-0.503607
C	-0.278647	-3.634245	-1.562181
C	0.303354	-2.379893	-1.521114
C	1.453833	0.057792	0.350542
C	1.253662	2.223053	-0.746362
C	2.800419	1.899324	1.137442
C	1.255555	1.940273	-2.099610
C	0.699130	2.889545	-2.950181
C	0.265835	4.248378	-1.060343
C	0.190532	4.064706	-2.444334
C	-0.139162	5.581922	0.835846
H	-2.520296	-3.764608	3.687641
H	-0.997490	-4.195401	2.903289
H	-1.437721	-2.506305	3.100011
H	-3.822880	-5.181995	2.134087
H	-3.667187	-5.045778	0.388777
H	-2.342958	-5.713514	1.351507
H	-4.446381	-2.821503	2.314294
H	-3.406694	-1.531886	1.726144
H	-4.256357	-2.561656	0.578893
H	-1.242168	-1.183124	1.232590
H	-1.627340	-5.010899	-0.662349
H	-0.006758	-4.324450	-2.349790
H	1.030883	-2.072667	-2.260393
H	2.413148	1.887035	2.155512
H	3.013573	2.924275	0.850819
H	3.718902	1.316005	1.115697
H	1.681948	1.026621	-2.484383
H	0.678935	2.707896	-4.016561
H	-0.241810	4.825410	-3.078251
H	-0.696130	4.818172	1.381140
H	-0.582224	6.557291	1.023416
H	0.890775	5.576878	1.197479

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	1.641265
O2	C16	1.339918
O2	C13	1.379963
O3	C23	1.414870
O3	C21	1.331786
N4	C18	1.454220
N4	C16	1.350177
N4	C17	1.417617
N5	C17	1.325235
N5	C21	1.314485
C6	C7	1.524818
C6	C8	1.534937
C6	C9	1.528689
C6	C10	1.533724
C7	C11	1.393383
C7	C12	1.391951
C8	H24	1.092002
C8	H25	1.090682
C8	H26	1.090302
C9	H29	1.091249
C9	H28	1.091532
C9	H27	1.091006
C10	H31	1.090437
C10	H30	1.091842
C10	H32	1.091040
C11	H33	1.082412
C11	C13	1.379430
C12	H34	1.080701
C12	C14	1.388025
C13	C15	1.381787
C14	C15	1.383405
C14	H35	1.081959
C15	H36	1.081767
C17	C19	1.382479
C18	H38	1.085409
C18	H37	1.089310
C18	H39	1.088276
C19	C20	1.390754
C19	H40	1.079176
C20	H41	1.081929
C20	C22	1.376792
C21	C22	1.398155
C22	H42	1.080482
C23	H45	1.091592
C23	H43	1.091271
C23	H44	1.087580

Total SCF energy

	Value	Units
Total Energy	-1357.39660926	Eh
Nuclear Repulsion	2052.40057629	Eh
Electronic Energy	-3409.79718555	Eh
One Electron Energy	-5931.93072940	Eh
Two Electron Energy	2522.13354386	Eh
Potential Energy	-2709.93786483	Eh
Kinetic Energy	1352.54125558	Eh
Virial Ratio	2.00358980
Dispersion correction	-0.021419431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.97123	16.52255	-0.44868
y	-13.45196	14.19676	0.74479
z	11.16823	-11.82017	-0.65194
μ [Debye]			2.76233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39660926	Eh
Final Single Point Energy	-1357.41802869
Nuclear Repulsion	2052.40057629	Eh
Dispersion correction	-0.021419431	Eh

Report data

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