pyributicarb_CONF79_water

Title:	pyributicarb_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378909
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_CONF79_water
S	2.514419	-1.900684	-0.761696
O	1.357571	-0.005259	0.671606
O	-1.619310	3.051399	-1.028438
N	2.374829	0.723363	-1.148464
N	0.380450	1.936055	-1.085364
C	-2.766862	-2.720675	0.592960
C	-1.504685	-2.208081	1.275344
C	-3.992161	-2.308572	1.417025
C	-2.699376	-4.249253	0.505254
C	-2.929334	-2.165309	-0.819707
C	-0.608063	-1.361379	0.635615
C	-1.217079	-2.587991	2.590673
C	0.529647	-0.919250	1.295703
C	-0.080047	-2.135656	3.237213
C	0.815733	-1.291036	2.591414
C	2.053242	-0.354873	-0.420564
C	1.701536	1.962354	-0.962155
C	3.303872	0.599272	-2.262328
C	2.422938	3.110907	-0.718465
C	1.706130	4.300010	-0.598360
C	-0.285977	3.059371	-0.939974
C	0.333975	4.290898	-0.702239
C	-2.278243	1.798984	-1.165428
H	-4.906608	-2.661379	0.935526
H	-3.971311	-2.727275	2.423876
H	-4.061215	-1.222948	1.507261
H	-2.635539	-4.713950	1.490132
H	-3.593380	-4.640567	0.015186
H	-1.833205	-4.574300	-0.074037
H	-3.841785	-2.563939	-1.266247
H	-3.012291	-1.076376	-0.828685
H	-2.100524	-2.445967	-1.472279
H	-0.781408	-1.025591	-0.378137
H	-1.892561	-3.245131	3.123752
H	0.117583	-2.442553	4.255602
H	1.705672	-0.929077	3.089113
H	4.260729	0.205628	-1.926071
H	3.461637	1.580339	-2.699684
H	2.903383	-0.062742	-3.029013
H	3.499102	3.088905	-0.622235
H	2.228869	5.227609	-0.408723
H	-0.250049	5.194968	-0.601854
H	-3.341710	2.023150	-1.188499
H	-2.072345	1.142733	-0.318626
H	-2.002806	1.289635	-2.089102

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	1.648814
O2	C13	1.382149
O2	C16	1.341277
O3	C23	1.421795
O3	C21	1.336288
N4	C17	1.422369
N4	C16	1.340093
N4	C18	1.455752
N5	C17	1.327080
N5	C21	1.314193
C6	C8	1.533059
C6	C9	1.532579
C6	C10	1.526583
C6	C7	1.523644
C7	C11	1.389276
C7	C12	1.398978
C8	H26	1.091554
C8	H24	1.092029
C8	H25	1.090640
C9	H29	1.091552
C9	H28	1.092033
C9	H27	1.090873
C10	H31	1.092125
C10	H30	1.091270
C10	H32	1.091579
C11	C13	1.387652
C11	H33	1.081894
C12	H34	1.082720
C12	C14	1.384002
C13	C15	1.378019
C14	H35	1.081832
C14	C15	1.390274
C15	H36	1.081994
C17	C19	1.378035
C18	H39	1.089247
C18	H37	1.087934
C18	H38	1.085662
C19	H40	1.080682
C19	C20	1.393630
C20	C22	1.376112
C20	H41	1.081507
C21	C22	1.399113
C22	H42	1.080974
C23	H45	1.090172
C23	H43	1.087081
C23	H44	1.090932

Solvation input


CPCM Dielectric	-0.02820504Eh
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	-1357.40507843	Eh
Nuclear Repulsion	2120.20188793	Eh
Electronic Energy	-3477.60696636	Eh
One Electron Energy	-6068.47554970	Eh
Two Electron Energy	2590.86858334	Eh
Potential Energy	-2709.90521183	Eh
Kinetic Energy	1352.50013340	Eh
Virial Ratio	2.00362658
Dispersion correction	-0.023619161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.48385	21.93506	-0.54879
y	-11.82266	13.74759	1.92493
z	-0.37959	0.21947	-0.16012
μ [Debye]			5.10400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40507843	Eh
Final Single Point Energy	-1357.42869759
CPCM Dielectric	-0.02820504	Eh
Nuclear Repulsion	2120.20188793	Eh
Dispersion correction	-0.023619161	Eh

Report data

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