cinosulfuron_CONF16_gas

Title:	cinosulfuron_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426892
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_CONF16_gas
S	-2.033638	-1.233724	-0.140841
O	-0.731934	1.209650	0.856170
O	-1.748940	-1.522536	1.250948
O	-2.907637	-2.092723	-0.898231
O	-2.450948	1.508500	3.158544
O	-1.130605	-0.558827	-2.936610
O	3.218716	-1.290752	1.565152
O	5.484430	0.141606	-2.041823
N	-0.511357	-1.212218	-0.841841
N	1.068591	-0.571765	-2.428850
N	3.305315	-0.218573	-2.249129
N	2.089579	-0.971297	-0.378869
N	4.396315	-0.576798	-0.183221
C	-2.602515	0.429949	-0.326903
C	-1.918042	1.484910	0.278922
C	-3.765087	0.650233	-1.052247
C	-2.438340	2.768913	0.163145
C	-0.374864	1.825167	2.080745
C	-4.277043	1.929843	-1.154221
C	-3.609990	2.980783	-0.541214
C	-1.094465	1.197008	3.251490
C	-0.280885	-0.774155	-2.115280
C	2.188801	-0.591141	-1.652758
C	-3.281238	0.646250	3.887864
C	3.222711	-0.940414	0.300872
C	4.370762	-0.232439	-1.460049
C	1.995326	-1.725296	2.145497
C	6.676145	0.165284	-1.268176
H	-4.260192	-0.181417	-1.532297
H	-1.930302	3.609896	0.613929
H	0.286089	-1.258213	-0.203621
H	-0.543286	2.906006	2.059830
H	0.699924	1.669104	2.185127
H	-5.183184	2.107075	-1.715849
H	-3.999844	3.986930	-0.621011
H	-0.927944	0.112385	3.234472
H	-0.650609	1.581356	4.183834
H	1.222025	-0.263962	-3.378402
H	-4.309319	0.963133	3.722141
H	-3.179250	-0.391988	3.555123
H	-3.079552	0.686471	4.965691
H	1.223253	-0.956761	2.096517
H	2.225168	-1.941687	3.184812
H	1.617700	-2.627895	1.664737
H	7.456389	0.496642	-1.947392
H	6.923001	-0.821636	-0.877900
H	6.598582	0.859410	-0.431718

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	1.768063
S1	N9	1.676068
S1	O3	1.449670
S1	O4	1.440622
O2	C18	1.416314
O2	C15	1.347529
O5	C24	1.401700
O5	C21	1.394888
O6	C22	1.201238
O7	C27	1.422080
O7	C25	1.311929
O8	C28	1.421012
O8	C26	1.310964
N9	C22	1.366259
N9	H31	1.022429
N10	C22	1.400133
N10	C23	1.362925
N10	H38	1.009918
N11	C26	1.325902
N11	C23	1.319496
N12	C23	1.333100
N12	C25	1.321737
N13	C26	1.322696
N13	C25	1.320571
C14	C15	1.395876
C14	C16	1.387884
C15	C17	1.390244
C16	C19	1.381991
C16	H29	1.080379
C17	C20	1.383392
C17	H30	1.081000
C18	C21	1.510978
C18	H32	1.094082
C18	H33	1.091064
C19	C20	1.387520
C19	H34	1.080708
C20	H35	1.081982
C21	H37	1.101815
C21	H36	1.097463
C24	H41	1.097272
C24	H40	1.095014
C24	H39	1.088499
C27	H42	1.090478
C27	H44	1.090145
C27	H43	1.086199
C28	H47	1.089720
C28	H46	1.089617
C28	H45	1.086238

Total SCF energy

	Value	Units
Total Energy	-1781.71794610	Eh
Nuclear Repulsion	3093.67449463	Eh
Electronic Energy	-4875.39244072	Eh
One Electron Energy	-8593.72973489	Eh
Two Electron Energy	3718.33729417	Eh
Potential Energy	-3557.09323023	Eh
Kinetic Energy	1775.37528414	Eh
Virial Ratio	2.00357258
Dispersion correction	-0.027311229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29004	1.71699	1.42696
y	9.96786	-8.57034	1.39752
z	20.45830	-18.96713	1.49117
μ [Debye]			6.33558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.7179461	Eh
Final Single Point Energy	-1781.74525732
Nuclear Repulsion	3093.67449463	Eh
Dispersion correction	-0.027311229	Eh

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