pyributicarb_CONF21_gas

Title:	pyributicarb_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434491
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_CONF21_gas
S	0.687614	0.559444	2.626527
O	-0.588023	0.270323	0.330116
O	-0.959375	-5.176888	-1.184216
N	-0.562206	-1.542136	1.603248
N	-0.806300	-3.334725	0.158827
C	2.613662	3.583905	-1.335572
C	1.216251	3.239636	-0.832176
C	2.938195	2.738080	-2.573480
C	3.627378	3.284152	-0.222706
C	2.744075	5.057910	-1.718594
C	0.930930	1.925941	-0.465877
C	0.203567	4.184539	-0.694002
C	-0.311692	1.587893	0.027944
C	-1.046307	3.831228	-0.204595
C	-1.316474	2.526588	0.167517
C	-0.180038	-0.251699	1.494774
C	-1.331251	-2.207074	0.615742
C	-0.073982	-2.324418	2.727360
C	-2.568325	-1.735648	0.216626
C	-3.257030	-2.478115	-0.736173
C	-1.475407	-4.036891	-0.728421
C	-2.719851	-3.645277	-1.230770
C	0.299479	-5.580812	-0.681158
H	3.938168	2.972894	-2.943459
H	2.913259	1.669074	-2.360738
H	2.228499	2.930861	-3.379209
H	3.617010	2.234520	0.071896
H	4.640427	3.524400	-0.552153
H	3.414303	3.873692	0.669853
H	3.755515	5.257934	-2.075199
H	2.056598	5.336708	-2.519053
H	2.564778	5.719390	-0.869400
H	1.683156	1.151990	-0.549236
H	0.376718	5.215774	-0.966817
H	-1.815657	4.585572	-0.106084
H	-2.284092	2.242920	0.559337
H	-0.402343	-1.879393	3.664895
H	1.014089	-2.364859	2.733387
H	-0.466710	-3.332752	2.645590
H	-2.989381	-0.833213	0.632605
H	-4.226251	-2.142275	-1.080163
H	-3.231378	-4.249152	-1.966412
H	0.529636	-6.520066	-1.177871
H	0.275984	-5.738820	0.398298
H	1.080600	-4.851843	-0.902108

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	1.640621
O2	C16	1.339921
O2	C13	1.379731
O3	C21	1.331777
O3	C23	1.414544
N4	C16	1.350202
N4	C17	1.417301
N4	C18	1.453945
N5	C21	1.314515
N5	C17	1.325119
C6	C10	1.528530
C6	C9	1.534908
C6	C7	1.524692
C6	C8	1.534001
C7	C11	1.393333
C7	C12	1.391928
C8	H24	1.091773
C8	H26	1.090886
C8	H25	1.090254
C9	H28	1.092027
C9	H29	1.090697
C9	H27	1.090241
C10	H32	1.091253
C10	H30	1.090957
C10	H31	1.091370
C11	H33	1.082494
C11	C13	1.379219
C12	C14	1.387996
C12	H34	1.080673
C13	C15	1.382106
C14	H35	1.081961
C14	C15	1.383309
C15	H36	1.081793
C17	C19	1.382710
C18	H39	1.085200
C18	H37	1.088504
C18	H38	1.088839
C19	H40	1.079220
C19	C20	1.390467
C20	H41	1.081900
C20	C22	1.376755
C21	C22	1.397983
C22	H42	1.080506
C23	H44	1.091212
C23	H45	1.091038
C23	H43	1.087150

Total SCF energy

	Value	Units
Total Energy	-1357.39667679	Eh
Nuclear Repulsion	2052.54073864	Eh
Electronic Energy	-3409.93741543	Eh
One Electron Energy	-5932.20423938	Eh
Two Electron Energy	2522.26682395	Eh
Potential Energy	-2709.94479090	Eh
Kinetic Energy	1352.54811411	Eh
Virial Ratio	2.00358476
Dispersion correction	-0.021425538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.43923	-17.95431	-0.51508
y	13.61298	-14.20266	-0.58968
z	-10.21076	9.45854	-0.75222
μ [Debye]			2.75977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39667679	Eh
Final Single Point Energy	-1357.41810233
Nuclear Repulsion	2052.54073864	Eh
Dispersion correction	-0.021425538	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License