pyributicarb_CONF134_water

Title:	pyributicarb_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434435
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_CONF134_water
S	-2.872521	1.128206	-1.127202
O	-1.080821	0.476480	0.719227
O	1.460089	-3.444817	-0.127775
N	-2.517835	-1.115850	0.247866
N	-0.515584	-2.303423	0.101510
C	3.223901	2.175764	-0.797371
C	1.817710	2.456038	-0.279154
C	3.142757	1.414838	-2.125968
C	3.967346	1.316657	0.232920
C	4.022401	3.457872	-1.023484
C	0.948235	1.385195	-0.059797
C	1.352882	3.734284	0.016726
C	-0.318108	1.598827	0.445469
C	0.074021	3.933897	0.527626
C	-0.778581	2.867404	0.755190
C	-2.134681	0.138092	-0.037473
C	-1.590672	-2.028361	0.831617
C	-3.710926	-1.682354	-0.359483
C	-1.854193	-2.604994	2.053369
C	-0.923140	-3.522439	2.539452
C	0.362196	-3.158342	0.578386
C	0.205848	-3.809050	1.807568
C	1.670300	-2.768947	-1.359626
H	2.639412	0.452328	-2.019477
H	2.606909	1.991154	-2.882169
H	4.146337	1.215939	-2.507561
H	3.472936	0.358113	0.399452
H	4.982674	1.106808	-0.109917
H	4.039902	1.826501	1.195273
H	3.553610	4.108988	-1.763408
H	4.153303	4.030436	-0.103679
H	5.017853	3.208034	-1.393528
H	1.258776	0.368833	-0.269670
H	1.984844	4.597788	-0.137091
H	-0.258166	4.938234	0.755373
H	-1.767051	3.018177	1.166060
H	-4.550268	-1.000560	-0.250352
H	-3.950518	-2.612432	0.148711
H	-3.560913	-1.890047	-1.419571
H	-2.744244	-2.353726	2.612174
H	-1.083755	-4.001412	3.495822
H	0.950215	-4.510083	2.158994
H	0.873821	-2.968328	-2.077261
H	2.607223	-3.154052	-1.754135
H	1.761706	-1.689839	-1.221337

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	1.646889
O2	C13	1.384318
O2	C16	1.340792
O3	C23	1.420720
O3	C21	1.336451
N4	C18	1.453708
N4	C16	1.341863
N4	C17	1.425859
N5	C17	1.328356
N5	C21	1.314836
C6	C8	1.533220
C6	C7	1.524623
C6	C10	1.527262
C6	C9	1.533713
C7	C11	1.396714
C7	C12	1.391949
C8	H25	1.091381
C8	H26	1.091946
C8	H24	1.091385
C9	H27	1.091321
C9	H28	1.092000
C9	H29	1.091480
C10	H30	1.091423
C10	H32	1.090998
C10	H31	1.091332
C11	H33	1.083270
C11	C13	1.380057
C12	H34	1.081053
C12	C14	1.391528
C13	C15	1.384648
C14	C15	1.384241
C14	H35	1.082086
C15	H36	1.081027
C17	C19	1.376454
C18	H37	1.086852
C18	H39	1.090608
C18	H38	1.086605
C19	H40	1.080551
C19	C20	1.394576
C20	H41	1.081599
C20	C22	1.375650
C21	C22	1.399555
C22	H42	1.081217
C23	H44	1.087091
C23	H45	1.091766
C23	H43	1.090473

Solvation input


CPCM Dielectric	-0.02792647Eh
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	-1357.40328731	Eh
Nuclear Repulsion	2109.90134858	Eh
Electronic Energy	-3467.30463588	Eh
One Electron Energy	-6047.80359589	Eh
Two Electron Energy	2580.49896000	Eh
Potential Energy	-2709.89053966	Eh
Kinetic Energy	1352.48725235	Eh
Virial Ratio	2.00363481
Dispersion correction	-0.022982425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.86215	-22.99098	0.87117
y	6.08584	-7.65752	-1.57168
z	-6.63851	7.79581	1.15730
μ [Debye]			5.43283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40328731	Eh
Final Single Point Energy	-1357.42626973
CPCM Dielectric	-0.02792647	Eh
Nuclear Repulsion	2109.90134858	Eh
Dispersion correction	-0.022982425	Eh

Report data

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