pyributicarb_CONF115_gas

Title:	pyributicarb_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378974
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_CONF115_gas
S	2.560579	-1.363321	1.062934
O	0.977592	-0.370245	-0.802592
O	-1.480224	3.432432	-0.388709
N	2.465503	1.058483	-0.015842
N	0.488561	2.283106	-0.229995
C	-2.844032	-2.462416	1.506852
C	-1.760947	-2.448928	0.434549
C	-2.843415	-1.184825	2.346669
C	-2.600112	-3.653290	2.442567
C	-4.221445	-2.599294	0.845705
C	-0.847212	-1.411109	0.313374
C	-1.653349	-3.515459	-0.461385
C	0.131070	-1.447768	-0.667235
C	-0.674675	-3.539162	-1.437968
C	0.236486	-2.498649	-1.551063
C	1.974097	-0.196889	0.072026
C	1.733680	2.096015	-0.645110
C	3.680717	1.392801	0.706237
C	2.336962	2.880304	-1.609522
C	1.588012	3.921732	-2.150824
C	-0.218909	3.247372	-0.772716
C	0.289959	4.121034	-1.741789
C	-2.031307	2.518605	0.540609
H	-1.905051	-1.046929	2.886050
H	-3.020737	-0.295881	1.737571
H	-3.640359	-1.231227	3.090183
H	-1.622233	-3.581162	2.920043
H	-3.358182	-3.685888	3.227978
H	-2.637412	-4.604395	1.910595
H	-5.008608	-2.609405	1.602205
H	-4.417704	-1.767155	0.168008
H	-4.312949	-3.520569	0.270131
H	-0.870112	-0.557713	0.977046
H	-2.344327	-4.346383	-0.397608
H	-0.612496	-4.379699	-2.116228
H	1.012904	-2.506727	-2.303631
H	3.949711	2.421289	0.482212
H	4.496303	0.733814	0.414457
H	3.534626	1.289582	1.781228
H	3.346290	2.680474	-1.939909
H	2.021739	4.563035	-2.906439
H	-0.326294	4.911032	-2.146156
H	-2.048095	1.501442	0.143816
H	-3.050408	2.853986	0.717201
H	-1.483382	2.511394	1.484093

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	1.639031
O2	C13	1.376945
O2	C16	1.337173
O3	C23	1.415063
O3	C21	1.331399
N4	C18	1.452554
N4	C16	1.350985
N4	C17	1.417045
N5	C17	1.325762
N5	C21	1.313343
C6	C9	1.534028
C6	C10	1.533987
C6	C7	1.524168
C6	C8	1.528899
C7	C11	1.388043
C7	C12	1.397055
C8	H24	1.091089
C8	H25	1.092092
C8	H26	1.090911
C9	H29	1.090406
C9	H27	1.090611
C9	H28	1.092064
C10	H31	1.090984
C10	H32	1.090140
C10	H30	1.091797
C11	C13	1.385631
C11	H33	1.081328
C12	H34	1.082568
C12	C14	1.382779
C13	C15	1.377177
C14	C15	1.387686
C14	H35	1.081853
C15	H36	1.081318
C17	C19	1.381720
C18	H37	1.086431
C18	H39	1.089772
C18	H38	1.088384
C19	C20	1.392302
C19	H40	1.080662
C20	H41	1.081824
C20	C22	1.375490
C21	C22	1.400476
C22	H42	1.080452
C23	H45	1.091071
C23	H44	1.087305
C23	H43	1.091946

Total SCF energy

	Value	Units
Total Energy	-1357.39435086	Eh
Nuclear Repulsion	2112.87296758	Eh
Electronic Energy	-3470.26731844	Eh
One Electron Energy	-6052.86236743	Eh
Two Electron Energy	2582.59504899	Eh
Potential Energy	-2709.94733288	Eh
Kinetic Energy	1352.55298202	Eh
Virial Ratio	2.00357943
Dispersion correction	-0.023192600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.99454	20.61451	-0.38003
y	-8.89985	9.94600	1.04615
z	11.10449	-11.60460	-0.50011
μ [Debye]			3.10157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39435086	Eh
Final Single Point Energy	-1357.41754346
Nuclear Repulsion	2112.87296758	Eh
Dispersion correction	-0.023192600	Eh

Report data

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