pyributicarb_CONF78_water

Title:	pyributicarb_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299671
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF78_water
S	2.764397	-1.528691	0.821452
O	1.121428	-0.438868	-0.936745
O	-1.489192	3.253285	-0.268144
N	2.534915	0.983445	-0.006396
N	0.523107	2.162019	-0.157684
C	-2.623332	-2.415092	1.603583
C	-1.650273	-2.403560	0.429943
C	-2.386112	-1.251653	2.564680
C	-2.455597	-3.726285	2.380452
C	-4.058202	-2.314721	1.072767
C	-0.659619	-1.438290	0.300215
C	-1.740825	-3.382369	-0.566080
C	0.202291	-1.460097	-0.787010
C	-0.877193	-3.387911	-1.647714
C	0.114254	-2.420656	-1.771272
C	2.110316	-0.286404	-0.042485
C	1.771865	2.033283	-0.588809
C	3.739409	1.327706	0.735117
C	2.350580	2.875435	-1.514474
C	1.564839	3.913097	-2.011900
C	-0.217485	3.124677	-0.660389
C	0.260411	4.050035	-1.594945
C	-2.038919	2.254196	0.581962
H	-1.390058	-1.280137	3.010538
H	-2.511493	-0.281889	2.077763
H	-3.108614	-1.299508	3.380963
H	-1.443612	-3.823814	2.777933
H	-3.148356	-3.759024	3.224010
H	-2.655610	-4.599474	1.757992
H	-4.768903	-2.321495	1.901662
H	-4.209137	-1.389561	0.513344
H	-4.313896	-3.147421	0.416597
H	-0.547805	-0.652314	1.035038
H	-2.500098	-4.151676	-0.501806
H	-0.970799	-4.154041	-2.406040
H	0.793143	-2.415979	-2.613859
H	4.596276	0.767932	0.365914
H	3.613673	1.114886	1.795842
H	3.933818	2.389027	0.616066
H	3.370497	2.733512	-1.842780
H	1.976150	4.600486	-2.738643
H	-0.378657	4.836135	-1.972761
H	-1.536364	2.216274	1.548556
H	-2.001664	1.267129	0.118789
H	-3.078308	2.534062	0.734600

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	1.648480
O2	C13	1.382079
O2	C16	1.341956
O3	C23	1.422343
O3	C21	1.337025
N4	C18	1.455735
N4	C17	1.422536
N4	C16	1.339441
N5	C17	1.327343
N5	C21	1.314496
C6	C9	1.533260
C6	C10	1.533197
C6	C8	1.527603
C6	C7	1.524601
C7	C12	1.399403
C7	C11	1.389234
C8	H25	1.092360
C8	H24	1.091661
C8	H26	1.091154
C9	H28	1.092052
C9	H27	1.091612
C9	H29	1.090835
C10	H30	1.091883
C10	H31	1.091630
C10	H32	1.090563
C11	C13	1.387596
C11	H33	1.081770
C12	C14	1.384133
C12	H34	1.082802
C13	C15	1.378113
C14	C15	1.390617
C14	H35	1.082024
C15	H36	1.082065
C17	C19	1.378763
C18	H38	1.089146
C18	H37	1.088062
C18	H39	1.085528
C19	C20	1.393400
C19	H40	1.080813
C20	C22	1.376276
C20	H41	1.081589
C21	C22	1.399309
C22	H42	1.081252
C23	H44	1.090971
C23	H43	1.090093
C23	H45	1.087177

Solvation input


CPCM Dielectric	-0.02826007Eh
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	-1357.40502073	Eh
Nuclear Repulsion	2122.15401100	Eh
Electronic Energy	-3479.55903173	Eh
One Electron Energy	-6072.36409974	Eh
Two Electron Energy	2592.80506801	Eh
Potential Energy	-2709.89031288	Eh
Kinetic Energy	1352.48529215	Eh
Virial Ratio	2.00363755
Dispersion correction	-0.023735384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.71574	20.10811	-0.60763
y	-8.18357	10.01683	1.83327
z	12.35036	-12.94679	-0.59643
μ [Debye]			5.13783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40502073	Eh
CPCM Dielectric	-0.02826007	Eh
Nuclear Repulsion	2122.154011	Eh
Dispersion correction	-0.023735384	Eh

Report data

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