cinosulfuron_CONF254_gas

Title:	cinosulfuron_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426874
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF254_gas
S	-2.293794	-1.488066	-0.568192
O	-1.490579	1.337313	-0.538571
O	-2.988800	-2.701314	-0.218370
O	-1.985425	-1.183964	-1.948471
O	1.106860	3.670229	-1.432332
O	-1.458637	-1.676612	2.334088
O	3.004309	-0.777917	-2.033324
O	5.151050	-0.529088	1.906133
N	-0.788999	-1.462689	0.166807
N	0.738093	-1.360006	1.919590
N	2.973143	-0.952340	1.926290
N	1.812327	-1.056571	-0.119855
N	4.123583	-0.639767	-0.115036
C	-3.150300	-0.137642	0.188329
C	-2.664570	1.171403	0.081133
C	-4.333122	-0.404965	0.856215
C	-3.406265	2.205511	0.642566
C	-0.928638	2.628179	-0.639265
C	-5.067227	0.631223	1.408909
C	-4.599138	1.928495	1.294228
C	0.418489	2.459107	-1.330177
C	-0.592683	-1.520597	1.515698
C	1.876927	-1.114779	1.210924
C	0.720805	4.472988	-2.514768
C	2.967160	-0.828448	-0.724347
C	4.059440	-0.710074	1.203973
C	1.811153	-1.041613	-2.763059
C	6.361565	-0.253210	1.213783
H	-4.672288	-1.426912	0.945796
H	-3.064923	3.229374	0.581555
H	0.014197	-1.263211	-0.433265
H	-0.781018	3.073212	0.351254
H	-1.588696	3.289684	-1.212739
H	-5.990818	0.422676	1.929584
H	-5.162499	2.746679	1.723053
H	1.037006	1.782680	-0.735442
H	0.268208	1.989703	-2.313060
H	0.865931	-1.397321	2.920734
H	0.811175	3.943447	-3.471190
H	-0.307148	4.845905	-2.434295
H	1.387176	5.333836	-2.537987
H	1.433478	-2.045793	-2.568569
H	2.085405	-0.957430	-3.810496
H	1.023213	-0.322329	-2.538297
H	6.638077	-1.069215	0.546646
H	7.117419	-0.138090	1.985462
H	6.290051	0.663795	0.629348

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	C14	1.769060
S1	N9	1.674896
S1	O4	1.446630
S1	O3	1.441312
O2	C18	1.411472
O2	C15	1.337839
O5	C24	1.401830
O5	C21	1.396820
O6	C22	1.201657
O7	C27	1.423260
O7	C25	1.310479
O8	C28	1.421550
O8	C26	1.310495
N9	C22	1.364331
N9	H31	1.022253
N10	C22	1.399958
N10	C23	1.363557
N10	H38	1.009963
N11	C26	1.326829
N11	C23	1.319024
N12	C23	1.333617
N12	C25	1.323288
N13	C26	1.322438
N13	C25	1.320672
C14	C15	1.400365
C14	C16	1.384414
C15	C17	1.390934
C16	C19	1.384943
C16	H29	1.080479
C17	C20	1.387208
C17	H30	1.080987
C18	C21	1.523383
C18	H33	1.096420
C18	H32	1.095890
C19	C20	1.383898
C19	H34	1.080562
C20	H35	1.081985
C21	H37	1.099538
C21	H36	1.092624
C24	H39	1.096961
C24	H40	1.096463
C24	H41	1.088875
C27	H42	1.090340
C27	H44	1.090292
C27	H43	1.086013
C28	H47	1.089760
C28	H45	1.089676
C28	H46	1.086304

Total SCF energy

	Value	Units
Total Energy	-1781.71809207	Eh
Nuclear Repulsion	3056.65511725	Eh
Electronic Energy	-4838.37320932	Eh
One Electron Energy	-8519.03430340	Eh
Two Electron Energy	3680.66109408	Eh
Potential Energy	-3557.07279054	Eh
Kinetic Energy	1775.35469847	Eh
Virial Ratio	2.00358429
Dispersion correction	-0.025668355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.03649	-6.00183	1.03466
y	22.03338	-19.96997	2.06341
z	-10.35271	9.90211	-0.45060
μ [Debye]			5.97795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71809207	Eh
Final Single Point Energy	-1781.74376043
Nuclear Repulsion	3056.65511725	Eh
Dispersion correction	-0.025668355	Eh

Report data

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