cinosulfuron_CONF153_gas

Title:	cinosulfuron_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426895
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_CONF153_gas
S	-2.151801	-1.532869	-0.240675
O	-1.787592	0.748098	1.577525
O	-1.931297	-2.067590	1.084071
O	-2.697634	-2.361113	-1.287161
O	0.525941	2.719504	2.008681
O	-1.166488	-0.115018	-2.724932
O	3.039540	-1.751421	1.676228
O	5.477067	-0.031307	-1.684731
N	-0.629834	-0.991619	-0.691024
N	1.009236	-0.166638	-2.124784
N	3.271217	-0.093055	-1.916393
N	1.966765	-0.996498	-0.176790
N	4.302895	-0.915363	0.045356
C	-3.115836	-0.051469	-0.167984
C	-2.857570	0.931872	0.797137
C	-4.172181	0.077063	-1.055039
C	-3.713463	2.028459	0.866251
C	-1.546195	1.592187	2.688487
C	-5.011852	1.175056	-0.980726
C	-4.779817	2.137350	-0.013460
C	-0.814647	2.885032	2.358501
C	-0.349106	-0.419500	-1.898408
C	2.118004	-0.434759	-1.375762
C	0.759120	2.367367	0.669546
C	3.092182	-1.209109	0.485631
C	4.324872	-0.363092	-1.155482
C	1.765756	-2.080265	2.220485
C	6.661026	-0.288610	-0.941139
H	-4.333757	-0.687125	-1.801396
H	-3.558738	2.811067	1.595271
H	0.145504	-1.194841	-0.055595
H	-0.934508	0.998604	3.369201
H	-2.481412	1.820142	3.212451
H	-5.835928	1.275445	-1.672352
H	-5.430337	2.998917	0.059691
H	-1.357621	3.453874	1.589799
H	-0.827913	3.492388	3.268945
H	1.200383	0.255824	-3.021990
H	0.520968	1.322769	0.458569
H	0.184372	2.991843	-0.025795
H	1.818583	2.526352	0.468943
H	1.244205	-2.822801	1.616029
H	1.130186	-1.199871	2.323798
H	1.967251	-2.495940	3.203225
H	6.781136	-1.351207	-0.731641
H	6.668269	0.254265	0.003748
H	7.478206	0.056116	-1.568418

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	1.768953
S1	N9	1.676946
S1	O3	1.445510
S1	O4	1.441893
O2	C18	1.415979
O2	C15	1.337023
O5	C24	1.404156
O5	C21	1.395331
O6	C22	1.201651
O7	C27	1.423685
O7	C25	1.309349
O8	C28	1.421581
O8	C26	1.310625
N9	C22	1.365249
N9	H31	1.022848
N10	C22	1.400099
N10	C23	1.364657
N10	H38	1.009946
N11	C26	1.327439
N11	C23	1.318690
N12	C23	1.332651
N12	C25	1.323090
N13	C26	1.321930
N13	C25	1.321346
C14	C15	1.401827
C14	C16	1.385371
C15	C17	1.392779
C16	C19	1.384254
C16	H29	1.080342
C17	C20	1.386672
C17	H30	1.080687
C18	C21	1.521677
C18	H33	1.095962
C18	H32	1.090813
C19	C20	1.383999
C19	H34	1.080521
C20	H35	1.082047
C21	H36	1.099684
C21	H37	1.094516
C24	H40	1.097180
C24	H39	1.091976
C24	H41	1.089945
C27	H43	1.090741
C27	H42	1.090295
C27	H44	1.085893
C28	H46	1.089760
C28	H45	1.089692
C28	H47	1.086323

Total SCF energy

	Value	Units
Total Energy	-1781.71674877	Eh
Nuclear Repulsion	3088.69153732	Eh
Electronic Energy	-4870.40828609	Eh
One Electron Energy	-8583.15405769	Eh
Two Electron Energy	3712.74577160	Eh
Potential Energy	-3557.07241960	Eh
Kinetic Energy	1775.35567083	Eh
Virial Ratio	2.00358299
Dispersion correction	-0.027608739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.98770	-3.30143	0.68627
y	14.64766	-13.07808	1.56958
z	12.52197	-11.33638	1.18559
μ [Debye]			5.29533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71674877	Eh
Final Single Point Energy	-1781.74435751
Nuclear Repulsion	3088.69153732	Eh
Dispersion correction	-0.027608739	Eh

Report data

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