pyributicarb_CONF107_gas

Title:	pyributicarb_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434503
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_CONF107_gas
S	-2.267247	0.830421	-1.597903
O	-0.495711	0.025437	0.186893
O	0.795687	-4.300319	0.907330
N	-2.424812	-1.046890	0.268390
N	-0.805778	-2.693949	0.627929
C	2.115377	4.166364	-0.427071
C	1.799285	2.710833	-0.754154
C	1.229865	4.714624	0.691708
C	1.882481	5.016094	-1.683433
C	3.578491	4.292401	0.015457
C	0.770673	2.013819	-0.130439
C	2.533707	2.042479	-1.735018
C	0.493618	0.706771	-0.488797
C	2.248445	0.733917	-2.083768
C	1.215453	0.049155	-1.463176
C	-1.706908	-0.095393	-0.366359
C	-1.814080	-1.994443	1.128085
C	-3.823167	-1.225761	-0.081457
C	-2.311068	-2.185402	2.403203
C	-1.719665	-3.177993	3.180155
C	-0.234698	-3.604707	1.382789
C	-0.664301	-3.905145	2.681379
C	1.275071	-3.977648	-0.384516
H	1.492691	5.753773	0.894391
H	0.172152	4.695417	0.424514
H	1.356673	4.160501	1.623489
H	0.848092	4.940219	-2.020714
H	2.095379	6.067511	-1.479493
H	2.521569	4.706054	-2.510653
H	3.816569	5.331640	0.250502
H	3.773710	3.694312	0.906592
H	4.273887	3.967186	-0.758750
H	0.161574	2.475110	0.633790
H	3.342665	2.550247	-2.244850
H	2.831649	0.243434	-2.851883
H	0.967376	-0.969245	-1.731151
H	-4.250581	-1.988601	0.563215
H	-3.925654	-1.540438	-1.119771
H	-4.374451	-0.295903	0.042831
H	-3.120272	-1.578323	2.783057
H	-2.080760	-3.366643	4.182349
H	-0.173615	-4.676900	3.256890
H	0.507111	-4.103006	-1.149409
H	2.093792	-4.666640	-0.577186
H	1.646581	-2.952358	-0.432108

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	1.639455
O2	C16	1.337044
O2	C13	1.378240
O3	C23	1.415200
O3	C21	1.331026
N4	C16	1.350422
N4	C18	1.452510
N4	C17	1.417719
N5	C21	1.313555
N5	C17	1.325193
C6	C10	1.533760
C6	C9	1.534512
C6	C8	1.528524
C6	C7	1.524949
C7	C12	1.395768
C7	C11	1.390285
C8	H24	1.090866
C8	H26	1.091489
C8	H25	1.091109
C9	H28	1.091968
C9	H27	1.090631
C9	H29	1.090345
C10	H32	1.090292
C10	H30	1.091762
C10	H31	1.090845
C11	C13	1.383313
C11	H33	1.080665
C12	H34	1.082668
C12	C14	1.383956
C13	C15	1.379463
C14	C15	1.386040
C14	H35	1.081989
C15	H36	1.081892
C17	C19	1.381806
C18	H38	1.089780
C18	H39	1.088116
C18	H37	1.086375
C19	C20	1.392354
C19	H40	1.080576
C20	C22	1.375253
C20	H41	1.081837
C21	C22	1.400413
C22	H42	1.080551
C23	H45	1.091560
C23	H44	1.087261
C23	H43	1.091118

Total SCF energy

	Value	Units
Total Energy	-1357.39444536	Eh
Nuclear Repulsion	2077.26111650	Eh
Electronic Energy	-3434.65556186	Eh
One Electron Energy	-5981.74922091	Eh
Two Electron Energy	2547.09365905	Eh
Potential Energy	-2709.94671846	Eh
Kinetic Energy	1352.55227310	Eh
Virial Ratio	2.00358003
Dispersion correction	-0.022095016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.19886	-13.98694	0.21192
y	20.70878	-21.39997	-0.69119
z	-1.17467	2.12382	0.94915
μ [Debye]			3.03267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39444536	Eh
Final Single Point Energy	-1357.41654038
Nuclear Repulsion	2077.2611165	Eh
Dispersion correction	-0.022095016	Eh

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