pyributicarb_CONF111_gas

Title:	pyributicarb_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378978
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_CONF111_gas
S	2.283694	-0.624876	1.875774
O	0.642016	-0.091438	-0.121546
O	-0.984631	4.051797	-1.209682
N	2.449865	1.177135	-0.061881
N	0.725526	2.632292	-0.675507
C	-2.014676	-4.170435	0.386558
C	-1.746117	-2.717558	0.763914
C	-0.800144	-5.021472	0.780720
C	-2.246888	-4.272670	-1.126158
C	-3.244843	-4.735733	1.096098
C	-0.667837	-2.048007	0.181820
C	-2.517582	-2.021280	1.687241
C	-0.386670	-0.742850	0.522274
C	-2.223289	-0.705504	2.023701
C	-1.152805	-0.051520	1.446003
C	1.767785	0.184410	0.547277
C	1.842443	2.014095	-1.031827
C	3.781897	1.510688	0.410383
C	2.447899	2.189411	-2.260848
C	1.848138	3.075168	-3.152002
C	0.151041	3.440466	-1.537431
C	0.682270	3.715735	-2.804068
C	-1.563729	3.749405	0.046161
H	-0.969290	-6.069982	0.527108
H	0.108431	-4.702549	0.269407
H	-0.609994	-4.960220	1.852905
H	-2.440195	-5.308048	-1.413504
H	-3.104423	-3.673138	-1.434305
H	-1.384024	-3.932292	-1.699062
H	-3.399971	-5.772380	0.794100
H	-3.131812	-4.729800	2.181385
H	-4.152906	-4.184948	0.844830
H	-0.029726	-2.542710	-0.539325
H	-3.362754	-2.496709	2.163962
H	-2.837925	-0.189557	2.749472
H	-0.905939	0.970399	1.701837
H	4.185017	2.304909	-0.211690
H	4.438829	0.644101	0.362930
H	3.749886	1.850959	1.445274
H	3.346616	1.648941	-2.520887
H	2.290505	3.246342	-4.124249
H	0.181782	4.402931	-3.470910
H	-1.826845	2.693170	0.125395
H	-2.466698	4.351687	0.108374
H	-0.899907	4.003846	0.873934

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	1.638905
O2	C16	1.338197
O2	C13	1.377330
O3	C23	1.415605
O3	C21	1.330750
N4	C16	1.349744
N4	C18	1.452102
N4	C17	1.417836
N5	C21	1.313808
N5	C17	1.325381
C6	C8	1.534508
C6	C9	1.533846
C6	C10	1.528502
C6	C7	1.524917
C7	C12	1.390142
C7	C11	1.396359
C8	H26	1.090637
C8	H25	1.090257
C8	H24	1.091926
C9	H29	1.090234
C9	H28	1.090761
C9	H27	1.091761
C10	H31	1.091173
C10	H32	1.091365
C10	H30	1.090827
C11	H33	1.082574
C11	C13	1.377824
C12	H34	1.080561
C12	C14	1.389633
C13	C15	1.384982
C14	C15	1.381074
C14	H35	1.081999
C15	H36	1.081995
C17	C19	1.381233
C18	H38	1.088478
C18	H39	1.089866
C18	H37	1.086401
C19	H40	1.080472
C19	C20	1.392277
C20	H41	1.081782
C20	C22	1.375003
C21	C22	1.400838
C22	H42	1.080465
C23	H45	1.091150
C23	H44	1.087183
C23	H43	1.091394

Total SCF energy

	Value	Units
Total Energy	-1357.39439695	Eh
Nuclear Repulsion	2081.30100282	Eh
Electronic Energy	-3438.69539977	Eh
One Electron Energy	-5989.80051609	Eh
Two Electron Energy	2551.10511632	Eh
Potential Energy	-2709.94603042	Eh
Kinetic Energy	1352.55163347	Eh
Virial Ratio	2.00358046
Dispersion correction	-0.022253523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.10133	13.90118	-0.20014
y	-20.62841	21.31463	0.68622
z	0.17031	-1.18729	-1.01698
μ [Debye]			3.15962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39439695	Eh
Final Single Point Energy	-1357.41665047
Nuclear Repulsion	2081.30100282	Eh
Dispersion correction	-0.022253523	Eh

Report data

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