pyributicarb_CONF118_water

Title:	pyributicarb_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378926
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_CONF118_water
S	2.383234	-1.761699	-1.216300
O	1.186998	-0.112428	0.466531
O	-1.600773	3.371827	-0.496475
N	2.242956	0.889419	-1.196857
N	0.322253	2.171344	-0.828360
C	-3.046055	-2.616679	0.725014
C	-1.601979	-2.371795	1.148119
C	-3.169922	-4.032240	0.148804
C	-3.517294	-1.622262	-0.334766
C	-3.958642	-2.482983	1.949624
C	-0.821911	-1.369351	0.581206
C	-1.019137	-3.164183	2.141630
C	0.480967	-1.172342	1.009912
C	0.284870	-2.953149	2.560238
C	1.055373	-1.943568	1.997941
C	1.910263	-0.287961	-0.645751
C	1.647277	2.110637	-0.780251
C	3.209785	0.933115	-2.285085
C	2.446675	3.172876	-0.412686
C	1.810303	4.370169	-0.091894
C	-0.266338	3.296278	-0.487614
C	0.436792	4.449460	-0.121666
C	-2.342696	2.191504	-0.775837
H	-4.200076	-4.228462	-0.155506
H	-2.534095	-4.158285	-0.729233
H	-2.891430	-4.796540	0.875627
H	-4.555612	-1.832302	-0.595881
H	-3.473137	-0.589310	0.017245
H	-2.932618	-1.690108	-1.254120
H	-4.998858	-2.655479	1.665963
H	-3.708488	-3.203089	2.729498
H	-3.893469	-1.483787	2.384105
H	-1.212823	-0.725037	-0.195294
H	-1.590464	-3.959715	2.603267
H	0.708939	-3.579686	3.333844
H	2.072765	-1.767159	2.320729
H	4.199072	0.629209	-1.946831
H	3.263273	1.947679	-2.667028
H	2.899597	0.275311	-3.094432
H	3.523073	3.080968	-0.378249
H	2.396635	5.232734	0.194621
H	-0.086727	5.361024	0.131037
H	-2.121794	1.789639	-1.764688
H	-3.389552	2.481958	-0.737500
H	-2.160972	1.419060	-0.027327

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	1.649585
O2	C13	1.384616
O2	C16	1.338318
O3	C23	1.421849
O3	C21	1.336601
N4	C18	1.456334
N4	C16	1.341874
N4	C17	1.421185
N5	C17	1.327286
N5	C21	1.314543
C6	C7	1.524579
C6	C8	1.533354
C6	C10	1.533088
C6	C9	1.527765
C7	C11	1.390967
C7	C12	1.398087
C8	H24	1.091936
C8	H25	1.091381
C8	H26	1.090864
C9	H27	1.091056
C9	H28	1.092177
C9	H29	1.091632
C10	H31	1.090566
C10	H30	1.091910
C10	H32	1.091519
C11	C13	1.385674
C11	H33	1.082084
C12	H34	1.082772
C12	C14	1.385714
C13	C15	1.378743
C14	H35	1.082058
C14	C15	1.388923
C15	H36	1.081850
C17	C19	1.379309
C18	H38	1.085395
C18	H37	1.088790
C18	H39	1.088102
C19	H40	1.080863
C19	C20	1.393337
C20	H41	1.081617
C20	C22	1.376120
C21	C22	1.399335
C22	H42	1.081147
C23	H43	1.090009
C23	H44	1.087079
C23	H45	1.090853

Solvation input


CPCM Dielectric	-0.02861025Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.40455392	Eh
Nuclear Repulsion	2105.60734372	Eh
Electronic Energy	-3463.01189764	Eh
One Electron Energy	-6039.30186414	Eh
Two Electron Energy	2576.28996650	Eh
Potential Energy	-2709.89633758	Eh
Kinetic Energy	1352.49178366	Eh
Virial Ratio	2.00363238
Dispersion correction	-0.023098059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.42288	22.99848	-0.42441
y	-10.56810	12.40995	1.84185
z	1.88576	-1.59297	0.29279
μ [Debye]			4.86160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40455392	Eh
Final Single Point Energy	-1357.42765198
CPCM Dielectric	-0.02861025	Eh
Nuclear Repulsion	2105.60734372	Eh
Dispersion correction	-0.023098059	Eh

Report data

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