cinosulfuron_CONF152_gas

Title:	cinosulfuron_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426896
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_CONF152_gas
S	-2.117447	-1.342262	-0.161201
O	-2.024726	1.518042	-0.926808
O	-2.543607	-2.558002	0.489014
O	-1.949218	-1.299843	-1.597067
O	0.448525	3.076257	-1.908991
O	-1.103145	-0.749922	2.624046
O	3.113498	-1.481534	-2.002268
O	5.517790	-0.244397	1.585136
N	-0.600539	-0.903158	0.408220
N	1.060410	-0.568832	2.005881
N	3.317052	-0.413680	1.808660
N	2.020729	-1.011147	-0.065398
N	4.357022	-0.864498	-0.264966
C	-3.171526	-0.038010	0.395854
C	-3.044485	1.266297	-0.100139
C	-4.172436	-0.362788	1.297681
C	-3.969971	2.222764	0.310256
C	-1.970489	2.764797	-1.595003
C	-5.082489	0.597575	1.703344
C	-4.976668	1.882644	1.200522
C	-0.772713	2.795652	-2.524312
C	-0.297896	-0.762391	1.732179
C	2.167237	-0.668820	1.215090
C	1.024107	2.016684	-1.195106
C	3.151471	-1.109650	-0.746277
C	4.372060	-0.517508	1.010883
C	1.863833	-1.850320	-2.574199
C	6.702692	-0.327379	0.804190
H	-4.234790	-1.371110	1.680034
H	-3.913317	3.239442	-0.051070
H	0.167259	-0.959075	-0.263301
H	-1.896699	3.593328	-0.881081
H	-2.882938	2.907428	-2.186714
H	-5.862444	0.341861	2.406089
H	-5.683017	2.643358	1.505791
H	-0.738582	1.856890	-3.096532
H	-0.943020	3.603658	-3.240234
H	1.255085	-0.365805	2.975930
H	2.067660	2.273148	-1.012167
H	0.541429	1.832282	-0.230361
H	0.996908	1.080569	-1.764820
H	1.169803	-1.010312	-2.620113
H	1.392306	-2.665909	-2.025619
H	2.091152	-2.178344	-3.584149
H	6.680209	0.367047	-0.035361
H	6.860053	-1.334119	0.418042
H	7.512848	-0.061990	1.477458

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	1.767050
S1	N9	1.678709
S1	O4	1.446310
S1	O3	1.443058
O2	C18	1.415565
O2	C15	1.336662
O5	C24	1.401293
O5	C21	1.395988
O6	C22	1.201669
O7	C27	1.422944
O7	C25	1.310440
O8	C28	1.421533
O8	C26	1.310364
N9	C22	1.365385
N9	H31	1.021558
N10	C22	1.399061
N10	C23	1.363970
N10	H38	1.010007
N11	C26	1.326752
N11	C23	1.318900
N12	C23	1.333530
N12	C25	1.323585
N13	C26	1.322278
N13	C25	1.321027
C14	C15	1.401201
C14	C16	1.385855
C15	C17	1.392759
C16	C19	1.383855
C16	H29	1.080183
C17	C20	1.386252
C17	H30	1.080463
C18	C21	1.516323
C18	H33	1.096827
C18	H32	1.096172
C19	C20	1.383991
C19	H34	1.080542
C20	H35	1.082037
C21	H36	1.099943
C21	H37	1.092896
C24	H41	1.096187
C24	H40	1.094402
C24	H39	1.090066
C27	H42	1.090596
C27	H43	1.090167
C27	H44	1.085943
C28	H45	1.089761
C28	H46	1.089678
C28	H47	1.086312

Total SCF energy

	Value	Units
Total Energy	-1781.71777024	Eh
Nuclear Repulsion	3072.44666007	Eh
Electronic Energy	-4854.16443031	Eh
One Electron Energy	-8550.69703958	Eh
Two Electron Energy	3696.53260927	Eh
Potential Energy	-3557.07327759	Eh
Kinetic Energy	1775.35550735	Eh
Virial Ratio	2.00358366
Dispersion correction	-0.027330108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.25798	-3.60960	0.64838
y	13.56703	-12.22584	1.34119
z	-10.83876	10.19151	-0.64725
μ [Debye]			4.12846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71777024	Eh
Final Single Point Energy	-1781.74510035
Nuclear Repulsion	3072.44666007	Eh
Dispersion correction	-0.027330108	Eh

Report data

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