cinosulfuron_CONF132_gas

Title:	cinosulfuron_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426903
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_CONF132_gas
S	-2.386743	-1.649267	-0.129508
O	-1.459000	0.884164	1.054492
O	-2.064938	-2.006497	1.235066
O	-3.125983	-2.552034	-0.975171
O	1.226576	2.610120	2.631510
O	-1.541895	-0.531928	-2.822534
O	2.858660	-1.558310	1.576162
O	4.946549	0.735580	-1.675573
N	-0.880956	-1.349209	-0.800208
N	0.648556	-0.415456	-2.284925
N	2.831805	0.149679	-2.000796
N	1.706055	-1.045099	-0.312668
N	3.944205	-0.410071	0.009121
C	-3.197297	-0.077107	-0.178188
C	-2.657936	1.035374	0.480602
C	-4.409551	0.009225	-0.841813
C	-3.376828	2.226199	0.474906
C	-0.825494	1.995855	1.654144
C	-5.118653	1.198785	-0.841591
C	-4.598282	2.296335	-0.178530
C	0.556251	1.527610	2.062610
C	-0.682001	-0.767171	-2.017554
C	1.763636	-0.442677	-1.501403
C	2.547194	2.301572	2.981119
C	2.823701	-0.996434	0.392723
C	3.885594	0.134215	-1.195586
C	1.707403	-2.259687	2.036742
C	6.119234	0.781676	-0.874197
H	-4.792083	-0.856949	-1.362273
H	-2.997084	3.105374	0.976232
H	-0.078807	-1.442942	-0.174212
H	-1.387828	2.343846	2.527397
H	-0.740117	2.828406	0.946984
H	-6.065054	1.264729	-1.358875
H	-5.142744	3.231285	-0.168907
H	0.469984	0.687377	2.767977
H	1.082267	1.152184	1.173571
H	0.773847	0.040063	-3.177668
H	3.143613	1.991367	2.113199
H	2.997326	3.196545	3.407448
H	2.601919	1.497432	3.725324
H	0.843270	-1.604153	2.149251
H	1.981061	-2.661200	3.007973
H	1.441288	-3.079163	1.369020
H	6.492275	-0.216944	-0.648358
H	5.944217	1.307103	0.064596
H	6.853197	1.322703	-1.464620

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	1.769479
S1	N9	1.675490
S1	O3	1.446801
S1	O4	1.441045
O2	C18	1.413071
O2	C15	1.337782
O5	C24	1.400521
O5	C21	1.394565
O6	C22	1.201145
O7	C27	1.424590
O7	C25	1.310517
O8	C28	1.421098
O8	C26	1.310593
N9	C22	1.363922
N9	H31	1.021812
N10	C22	1.401989
N10	C23	1.363103
N10	H38	1.010042
N11	C26	1.326301
N11	C23	1.319570
N12	C23	1.333911
N12	C25	1.322527
N13	C26	1.323254
N13	C25	1.321553
C14	C15	1.400903
C14	C16	1.384706
C15	C17	1.391008
C16	C19	1.384875
C16	H29	1.080494
C17	C20	1.387028
C17	H30	1.080963
C18	C21	1.515030
C18	H33	1.095676
C18	H32	1.095394
C19	C20	1.383854
C19	H34	1.080558
C20	H35	1.081972
C21	H36	1.100444
C21	H37	1.099103
C24	H39	1.097829
C24	H41	1.097031
C24	H40	1.088739
C27	H42	1.090463
C27	H44	1.090051
C27	H43	1.085998
C28	H46	1.089971
C28	H45	1.089681
C28	H47	1.086283

Total SCF energy

	Value	Units
Total Energy	-1781.71992854	Eh
Nuclear Repulsion	3096.95996879	Eh
Electronic Energy	-4878.67989733	Eh
One Electron Energy	-8599.36584333	Eh
Two Electron Energy	3720.68594600	Eh
Potential Energy	-3557.07376665	Eh
Kinetic Energy	1775.35383811	Eh
Virial Ratio	2.00358582
Dispersion correction	-0.027394007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.70113	-11.07104	1.63009
y	13.78052	-12.30261	1.47791
z	15.65311	-14.65843	0.99468
μ [Debye]			6.13768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71992854	Eh
Final Single Point Energy	-1781.74732254
Nuclear Repulsion	3096.95996879	Eh
Dispersion correction	-0.027394007	Eh

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