pyributicarb_CONF18_water

Title:	pyributicarb_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299728
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF18_water
S	2.160663	-1.105666	1.343796
O	0.329356	-0.146328	-0.307256
O	-0.030547	5.427867	-0.443620
N	1.906839	1.298491	0.253116
N	0.894039	3.351396	-0.143291
C	-2.596650	-3.657548	1.475266
C	-1.668308	-3.144891	0.380255
C	-3.764208	-2.681178	1.655518
C	-1.808327	-3.757470	2.787337
C	-3.168382	-5.036054	1.149846
C	-1.073899	-1.889725	0.523963
C	-1.362769	-3.881735	-0.762083
C	-0.203911	-1.417869	-0.437442
C	-0.491401	-3.387821	-1.725679
C	0.105220	-2.147856	-1.571183
C	1.453363	0.044734	0.395524
C	1.332502	2.215759	-0.670138
C	3.023366	1.761461	1.065138
C	1.303593	1.940396	-2.022129
C	0.763171	2.912891	-2.858928
C	0.404096	4.269670	-0.948676
C	0.303644	4.099159	-2.332529
C	0.059329	5.631460	0.959921
H	-4.436399	-3.036565	2.439186
H	-3.427503	-1.684198	1.942941
H	-4.346057	-2.585357	0.737016
H	-1.413693	-2.790820	3.103546
H	-2.450997	-4.128037	3.588625
H	-0.966752	-4.445923	2.690790
H	-3.825670	-5.358680	1.958782
H	-3.759589	-5.031090	0.232386
H	-2.388068	-5.792015	1.045478
H	-1.280050	-1.274909	1.391388
H	-1.802780	-4.856437	-0.919664
H	-0.274060	-3.980219	-2.604696
H	0.787741	-1.754487	-2.313598
H	3.898101	1.135542	0.901331
H	2.774054	1.743150	2.124595
H	3.267874	2.779483	0.779494
H	1.696697	1.015646	-2.419262
H	0.718898	2.741108	-3.925939
H	-0.111964	4.877169	-2.957765
H	-0.526772	4.899775	1.516784
H	-0.346817	6.623333	1.141914
H	1.091580	5.601189	1.310557

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	1.650125
O2	C13	1.384969
O2	C16	1.339327
O3	C23	1.421075
O3	C21	1.336195
N4	C18	1.456143
N4	C17	1.422548
N4	C16	1.340831
N5	C17	1.326457
N5	C21	1.316023
C6	C9	1.533939
C6	C8	1.532639
C6	C10	1.527434
C6	C7	1.524364
C7	C11	1.396215
C7	C12	1.393280
C8	H24	1.091914
C8	H26	1.091502
C8	H25	1.090849
C9	H28	1.091974
C9	H29	1.091576
C9	H27	1.090934
C10	H31	1.091459
C10	H32	1.091448
C10	H30	1.091097
C11	C13	1.379792
C11	H33	1.083016
C12	C14	1.389874
C12	H34	1.080965
C13	C15	1.383406
C14	C15	1.384680
C14	H35	1.082055
C15	H36	1.082476
C17	C19	1.380051
C18	H38	1.088550
C18	H37	1.088011
C18	H39	1.085240
C19	C20	1.392133
C19	H40	1.080467
C20	C22	1.376769
C20	H41	1.081657
C21	C22	1.397932
C22	H42	1.081180
C23	H45	1.090598
C23	H43	1.090401
C23	H44	1.087147

Solvation input


CPCM Dielectric	-0.02680930Eh
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	-1357.40592246	Eh
Nuclear Repulsion	2048.28296582	Eh
Electronic Energy	-3405.68888828	Eh
One Electron Energy	-5924.52736253	Eh
Two Electron Energy	2518.83847425	Eh
Potential Energy	-2709.89348971	Eh
Kinetic Energy	1352.48756725	Eh
Virial Ratio	2.00363653
Dispersion correction	-0.021466740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.56060	16.01801	-0.54259
y	-14.29239	15.41243	1.12004
z	10.41220	-11.54176	-1.12956
μ [Debye]			4.27204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40592246	Eh
CPCM Dielectric	-0.0268093	Eh
Nuclear Repulsion	2048.28296582	Eh
Dispersion correction	-0.021466740	Eh

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