tribenuron_CONF9_gas

Title:	tribenuron_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425983
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF9_gas
S	1.555742	0.082839	1.641968
O	1.487915	1.529380	1.599396
O	1.945643	-0.603793	2.846762
O	2.465917	2.413785	-1.675301
O	0.486225	-2.610720	1.082992
O	0.603301	1.257673	-1.243484
O	-3.116945	2.412631	0.196360
N	0.027022	-0.403249	1.186144
N	-1.592133	-1.936885	0.432989
N	-3.593417	-1.433682	-0.570908
N	-2.308307	0.294561	0.344598
N	-4.355619	0.791231	-0.696799
C	2.619870	-0.469396	0.322248
C	2.726692	0.241803	-0.873762
C	3.427021	-1.566360	0.573140
C	3.674020	-0.164161	-1.805073
C	-0.290945	-1.703935	0.922338
C	4.346728	-1.975076	-0.379947
C	4.473125	-1.271353	-1.564523
C	1.800047	1.351343	-1.251484
C	-2.518077	-0.989291	0.058518
C	-1.942959	-3.333596	0.181109
C	-4.476600	-0.503816	-0.926510
C	-3.248061	1.132949	-0.053698
C	-5.699216	-0.977278	-1.636993
C	1.687881	3.520796	-2.116822
C	-1.950274	2.861218	0.876609
H	-0.649007	0.325040	0.932107
H	3.338094	-2.096848	1.509472
H	3.780429	0.380870	-2.733148
H	4.968445	-2.838546	-0.187679
H	5.197247	-1.579344	-2.306775
H	-1.218782	-3.968509	0.675559
H	-2.934770	-3.541401	0.570863
H	-1.940916	-3.552260	-0.885383
H	-5.425693	-1.620882	-2.472179
H	-6.309767	-1.577916	-0.961265
H	-6.289654	-0.139145	-1.995095
H	2.399728	4.275286	-2.438984
H	1.037809	3.250229	-2.949047
H	1.077136	3.920515	-1.307247
H	-1.048368	2.666256	0.296990
H	-1.850576	2.399041	1.859456
H	-2.078495	3.933027	0.998564

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	C13	1.782973
S1	N8	1.667646
S1	O2	1.448756
S1	O3	1.440491
O4	C26	1.423290
O4	C20	1.323551
O5	C17	1.205015
O6	C20	1.200433
O7	C27	1.423057
O7	C24	1.310460
N8	C17	1.364727
N8	H28	1.025649
N9	C22	1.461959
N9	C17	1.409545
N9	C21	1.376784
N10	C23	1.330833
N10	C21	1.322882
N11	C21	1.331961
N11	C24	1.320860
N12	C24	1.325532
N12	C23	1.320814
C13	C14	1.395584
C13	C15	1.384836
C14	C20	1.494130
C14	C16	1.389092
C15	C18	1.386104
C15	H29	1.079835
C16	C19	1.386473
C16	H30	1.081529
C18	C19	1.383627
C18	H31	1.081240
C19	H32	1.081734
C22	H35	1.088680
C22	H34	1.085716
C22	H33	1.082602
C23	C25	1.491222
C25	H37	1.090939
C25	H36	1.089301
C25	H38	1.085965
C26	H40	1.090137
C26	H41	1.090044
C26	H39	1.086172
C27	H43	1.090658
C27	H42	1.089680
C27	H44	1.086319

Total SCF energy

	Value	Units
Total Energy	-1705.31216009	Eh
Nuclear Repulsion	2894.31799130	Eh
Electronic Energy	-4599.63015138	Eh
One Electron Energy	-8090.94152607	Eh
Two Electron Energy	3491.31137469	Eh
Potential Energy	-3404.56232647	Eh
Kinetic Energy	1699.25016639	Eh
Virial Ratio	2.00356745
Dispersion correction	-0.024759584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.25805	7.38244	0.12439
y	0.69763	-0.62707	0.07056
z	-10.83872	9.02599	-1.81273
μ [Debye]			4.62192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31216009	Eh
Final Single Point Energy	-1705.33691967
Nuclear Repulsion	2894.3179913	Eh
Dispersion correction	-0.024759584	Eh

Report data

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