pyributicarb_CONF122_gas

Title:	pyributicarb_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434498
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_CONF122_gas
S	-2.522894	1.109365	-1.119751
O	-0.471666	0.033489	0.151637
O	0.641771	-4.386520	0.303134
N	-2.412837	-0.933386	0.566556
N	-0.875632	-2.689024	0.472244
C	2.426328	3.946720	-0.291674
C	1.866834	2.651434	-0.869576
C	1.273479	4.922859	-0.023212
C	3.412451	4.624916	-1.242498
C	3.158659	3.639574	1.021038
C	0.927193	1.925497	-0.135945
C	2.245248	2.150655	-2.110132
C	0.398530	0.755001	-0.635542
C	1.705990	0.968491	-2.603022
C	0.775263	0.256799	-1.871242
C	-1.779769	0.036222	-0.127295
C	-1.698522	-1.969080	1.219977
C	-3.862767	-1.003896	0.523200
C	-1.914047	-2.213123	2.562533
C	-1.228783	-3.279816	3.138510
C	-0.211307	-3.672958	1.033800
C	-0.359612	-4.029035	2.380236
C	0.849770	-3.991362	-1.040288
H	1.656331	5.862893	0.379301
H	0.726120	5.146078	-0.939729
H	0.556872	4.527745	0.697156
H	2.947279	4.890554	-2.193159
H	3.782149	5.548010	-0.793597
H	4.280282	3.997138	-1.451465
H	3.563145	4.555343	1.456951
H	2.499365	3.187827	1.762981
H	3.988899	2.951365	0.856243
H	0.592366	2.270717	0.834173
H	2.969108	2.677189	-2.715467
H	2.016501	0.603341	-3.573113
H	0.342429	-0.661350	-2.245939
H	-4.190626	-1.826954	1.152242
H	-4.210467	-1.174717	-0.495496
H	-4.308316	-0.075951	0.878057
H	-2.578491	-1.588779	3.142782
H	-1.368201	-3.509423	4.186515
H	0.197997	-4.857227	2.793436
H	1.594435	-4.676330	-1.438226
H	1.224267	-2.968340	-1.107808
H	-0.063325	-4.063006	-1.632963

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	1.639768
O2	C13	1.377487
O2	C16	1.337514
O3	C23	1.415696
O3	C21	1.330709
N4	C18	1.452291
N4	C16	1.349942
N4	C17	1.417698
N5	C21	1.313316
N5	C17	1.324603
C6	C10	1.534229
C6	C8	1.534269
C6	C9	1.528547
C6	C7	1.524720
C7	C11	1.395752
C7	C12	1.390308
C8	H24	1.091905
C8	H25	1.090611
C8	H26	1.090216
C9	H28	1.091005
C9	H29	1.091285
C9	H27	1.091194
C10	H31	1.090515
C10	H30	1.091907
C10	H32	1.090911
C11	C13	1.378094
C11	H33	1.082781
C12	H34	1.080575
C12	C14	1.389695
C13	C15	1.384589
C14	H35	1.082048
C14	C15	1.381398
C15	H36	1.082008
C17	C19	1.381472
C18	H38	1.089870
C18	H39	1.088816
C18	H37	1.086559
C19	H40	1.080731
C19	C20	1.392541
C20	C22	1.375415
C20	H41	1.081883
C21	C22	1.400598
C22	H42	1.080539
C23	H43	1.087227
C23	H44	1.091504
C23	H45	1.090935

Total SCF energy

	Value	Units
Total Energy	-1357.39495970	Eh
Nuclear Repulsion	2077.48564386	Eh
Electronic Energy	-3434.88060357	Eh
One Electron Energy	-5982.19227640	Eh
Two Electron Energy	2547.31167283	Eh
Potential Energy	-2709.94448193	Eh
Kinetic Energy	1352.54952223	Eh
Virial Ratio	2.00358245
Dispersion correction	-0.021967627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.02092	-15.63227	0.38865
y	19.10932	-19.89597	-0.78666
z	-0.16420	1.03679	0.87259
μ [Debye]			3.14535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.3949597	Eh
Final Single Point Energy	-1357.41692733
Nuclear Repulsion	2077.48564386	Eh
Dispersion correction	-0.021967627	Eh

Report data

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