pyributicarb_CONF68_gas

Title:	pyributicarb_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378963
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_CONF68_gas
S	2.193171	-1.324288	-0.515452
O	0.029780	0.029195	0.162023
O	1.108090	5.556297	0.518044
N	1.547609	1.214763	-0.931125
N	1.258382	3.392813	-0.202169
C	-2.503041	-4.191847	-0.224629
C	-1.744525	-3.142940	0.581491
C	-3.942317	-4.290640	0.297151
C	-1.803203	-5.548488	-0.069613
C	-2.556795	-3.850840	-1.713788
C	-1.161832	-2.028855	-0.008384
C	-1.610723	-3.288982	1.963943
C	-0.472326	-1.107593	0.761642
C	-0.922609	-2.360150	2.723385
C	-0.339143	-1.252772	2.125357
C	1.229866	0.000763	-0.432048
C	0.704081	2.346563	-0.796655
C	2.880170	1.423047	-1.474082
C	-0.579319	2.361310	-1.309958
C	-1.317279	3.528717	-1.147576
C	0.556588	4.496858	-0.071057
C	-0.761449	4.621046	-0.520149
C	2.442741	5.441110	0.972912
H	-4.506239	-5.030038	-0.274911
H	-3.980839	-4.591017	1.344516
H	-4.458399	-3.333588	0.209656
H	-0.778822	-5.505538	-0.441162
H	-1.762855	-5.872733	0.970512
H	-2.334609	-6.318543	-0.632589
H	-3.069174	-2.905272	-1.900427
H	-1.561482	-3.793237	-2.157592
H	-3.105353	-4.626266	-2.250364
H	-1.226540	-1.862530	-1.074473
H	-2.050662	-4.143377	2.462620
H	-0.834455	-2.498879	3.792751
H	0.204587	-0.519503	2.705361
H	3.072042	0.707918	-2.271122
H	3.644092	1.293359	-0.708698
H	2.941085	2.432082	-1.869464
H	-0.991796	1.504403	-1.820122
H	-2.328282	3.582419	-1.529057
H	-1.304962	5.544931	-0.383870
H	3.131787	5.205120	0.160744
H	2.547244	4.674183	1.741669
H	2.696886	6.411198	1.391908

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	1.640327
O2	C16	1.339379
O2	C13	1.379833
O3	C23	1.414732
O3	C21	1.331768
N4	C17	1.417954
N4	C18	1.453927
N4	C16	1.350494
N5	C17	1.324878
N5	C21	1.314770
C6	C8	1.534122
C6	C9	1.534366
C6	C10	1.528650
C6	C7	1.524920
C7	C11	1.388765
C7	C12	1.396569
C8	H26	1.090846
C8	H25	1.090268
C8	H24	1.091775
C9	H28	1.090240
C9	H29	1.091934
C9	H27	1.090527
C10	H31	1.091297
C10	H32	1.090924
C10	H30	1.091543
C11	H33	1.080924
C11	C13	1.384587
C12	C14	1.383106
C12	H34	1.082689
C13	C15	1.377873
C14	H35	1.081924
C14	C15	1.387212
C15	H36	1.081541
C17	C19	1.382322
C18	H38	1.089132
C18	H37	1.087887
C18	H39	1.085444
C19	C20	1.390608
C19	H40	1.079210
C20	H41	1.081914
C20	C22	1.376878
C21	C22	1.397973
C22	H42	1.080529
C23	H43	1.090914
C23	H44	1.090910
C23	H45	1.086839

Total SCF energy

	Value	Units
Total Energy	-1357.39695770	Eh
Nuclear Repulsion	2046.60893027	Eh
Electronic Energy	-3404.00588797	Eh
One Electron Energy	-5920.33459534	Eh
Two Electron Energy	2516.32870737	Eh
Potential Energy	-2709.94594910	Eh
Kinetic Energy	1352.54899139	Eh
Virial Ratio	2.00358432
Dispersion correction	-0.021280342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.13864	12.39400	-0.74464
y	-18.87418	19.71885	0.84467
z	-2.09873	1.96978	-0.12895
μ [Debye]			2.88087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.3969577	Eh
Final Single Point Energy	-1357.41823805
Nuclear Repulsion	2046.60893027	Eh
Dispersion correction	-0.021280342	Eh

Report data

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