tribenuron_CONF2_gas

Title:	tribenuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426008
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_CONF2_gas
S	1.484294	-0.082312	1.612349
O	1.428167	1.362949	1.699207
O	1.781339	-0.884499	2.770850
O	2.749765	2.617221	-1.139033
O	0.413480	-2.704861	0.790198
O	0.823452	1.482276	-1.215523
O	-3.138777	2.401936	0.223632
N	-0.011175	-0.499212	0.999415
N	-1.643595	-1.964631	0.141565
N	-3.727722	-1.409045	-0.636429
N	-2.336940	0.276021	0.204811
N	-4.478658	0.822435	-0.593238
C	2.635345	-0.520514	0.328029
C	2.854166	0.324205	-0.758775
C	3.383725	-1.673266	0.499522
C	3.849208	-0.006772	-1.668824
C	-0.346871	-1.778934	0.663015
C	4.355449	-2.002347	-0.432002
C	4.589182	-1.168940	-1.512254
C	2.009646	1.526090	-1.036943
C	-2.589503	-0.994794	-0.100225
C	-2.012402	-3.336032	-0.206559
C	-4.632699	-0.462270	-0.864495
C	-3.308219	1.133980	-0.059221
C	-5.912560	-0.882031	-1.504631
C	2.064951	3.832135	-1.421288
C	-1.900330	2.819431	0.787682
H	-0.665794	0.256691	0.770415
H	3.208624	-2.306869	1.356162
H	4.042913	0.643365	-2.511397
H	4.933820	-2.906954	-0.304413
H	5.353876	-1.417621	-2.235802
H	-2.202917	-3.422750	-1.273802
H	-1.197856	-3.993340	0.067924
H	-2.912117	-3.632153	0.326387
H	-6.727339	-0.228961	-1.202550
H	-5.815034	-0.805986	-2.589576
H	-6.147043	-1.916357	-1.266242
H	1.525168	3.781236	-2.367008
H	1.363146	4.080174	-0.624829
H	2.831356	4.599517	-1.478923
H	-1.696948	2.321774	1.736823
H	-2.006658	3.886400	0.962715
H	-1.068605	2.642277	0.105940

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	1.779443
S1	N8	1.669108
S1	O2	1.448956
S1	O3	1.440092
O4	C26	1.422903
O4	C20	1.322409
O5	C17	1.204844
O6	C20	1.200361
O7	C27	1.423448
O7	C24	1.310126
N8	C17	1.365117
N8	H28	1.025844
N9	C22	1.462173
N9	C17	1.409924
N9	C21	1.376150
N10	C23	1.329429
N10	C21	1.324636
N11	C21	1.331092
N11	C24	1.322569
N12	C24	1.323693
N12	C23	1.322035
C13	C14	1.393763
C13	C15	1.385034
C14	C20	1.495031
C14	C16	1.388468
C15	C18	1.385741
C15	H29	1.079789
C16	C19	1.386618
C16	H30	1.081725
C18	C19	1.384248
C18	H31	1.081252
C19	H32	1.081721
C22	H33	1.087577
C22	H35	1.086833
C22	H34	1.082072
C23	C25	1.491314
C25	H37	1.091971
C25	H38	1.087034
C25	H36	1.087023
C26	H40	1.090138
C26	H39	1.090111
C26	H41	1.086082
C27	H42	1.090823
C27	H44	1.089918
C27	H43	1.086446

Total SCF energy

	Value	Units
Total Energy	-1705.31240826	Eh
Nuclear Repulsion	2882.30960628	Eh
Electronic Energy	-4587.62201454	Eh
One Electron Energy	-8066.86556720	Eh
Two Electron Energy	3479.24355266	Eh
Potential Energy	-3404.56677702	Eh
Kinetic Energy	1699.25436876	Eh
Virial Ratio	2.00356512
Dispersion correction	-0.024587998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.58186	6.85922	0.27736
y	1.93163	-1.67919	0.25244
z	-10.08991	8.37193	-1.71798
μ [Debye]			4.46960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31240826	Eh
Final Single Point Energy	-1705.33699626
Nuclear Repulsion	2882.30960628	Eh
Dispersion correction	-0.024587998	Eh

Report data

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