cinosulfuron_CONF145_water

Title:	cinosulfuron_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426733
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_CONF145_water
S	-2.302660	-1.569784	-0.047901
O	-1.595212	1.161702	-0.836466
O	-2.860063	-2.645965	0.747281
O	-2.187230	-1.744014	-1.484349
O	1.167221	2.120462	-1.067906
O	-1.231377	-0.709707	2.572271
O	2.841100	-1.563451	-2.140909
O	5.301096	0.318948	1.034241
N	-0.732503	-1.291499	0.437098
N	0.888238	-0.415415	1.853944
N	3.095029	-0.007730	1.489093
N	1.800244	-1.008523	-0.197329
N	4.099941	-0.664248	-0.545958
C	-3.185465	-0.094348	0.330671
C	-2.753708	1.141351	-0.172590
C	-4.353741	-0.203868	1.072714
C	-3.541686	2.263388	0.075632
C	-1.179544	2.384370	-1.437380
C	-5.124585	0.919130	1.313003
C	-4.712435	2.143115	0.807783
C	0.175018	2.207637	-2.062289
C	-0.423830	-0.809211	1.674066
C	1.956959	-0.480108	1.006331
C	2.458925	2.255804	-1.609837
C	2.903690	-1.065722	-0.928894
C	4.123639	-0.125700	0.664923
C	1.578284	-2.001759	-2.645948
C	5.441868	0.941597	2.312461
H	-4.665626	-1.163047	1.460253
H	-3.256460	3.237585	-0.294038
H	-0.003852	-1.265062	-0.285220
H	-1.135684	3.185721	-0.694365
H	-1.892292	2.676676	-2.213293
H	-6.035869	0.837034	1.887565
H	-5.305868	3.029469	0.987035
H	0.187294	1.329788	-2.723098
H	0.340094	3.085775	-2.700180
H	1.087121	-0.042145	2.773422
H	3.177185	2.244383	-0.790937
H	2.706616	1.452266	-2.312776
H	2.578197	3.205982	-2.143964
H	1.779596	-2.388959	-3.639967
H	0.872955	-1.173842	-2.725622
H	1.153842	-2.795535	-2.032605
H	5.187817	0.258176	3.120788
H	4.829269	1.838947	2.387206
H	6.489748	1.215499	2.388343

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	1.760560
S1	N9	1.666751
S1	O4	1.451573
S1	O3	1.449544
O2	C18	1.424358
O2	C15	1.335387
O5	C21	1.407432
O5	C24	1.407304
O6	C22	1.211943
O7	C27	1.428945
O7	C25	1.311729
O8	C28	1.428760
O8	C26	1.311683
N9	C22	1.363074
N9	H31	1.026340
N10	C22	1.381649
N10	C23	1.365576
N10	H38	1.012089
N11	C23	1.323406
N11	C26	1.323334
N12	C25	1.325161
N12	C23	1.323850
N13	C26	1.325454
N13	C25	1.318650
C14	C15	1.402369
C14	C16	1.388341
C15	C17	1.393374
C16	C19	1.383135
C16	H29	1.080501
C17	C20	1.386061
C17	H30	1.080310
C18	C21	1.502193
C18	H32	1.093690
C18	H33	1.093386
C19	C20	1.386814
C19	H34	1.080416
C20	H35	1.081627
C21	H36	1.098835
C21	H37	1.097853
C24	H41	1.096520
C24	H40	1.095969
C24	H39	1.089323
C27	H43	1.090543
C27	H44	1.089230
C27	H42	1.085599
C28	H46	1.089083
C28	H45	1.088576
C28	H47	1.085741

Solvation input


CPCM Dielectric	-0.05773467Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75330652	Eh
Nuclear Repulsion	3134.68839879	Eh
Electronic Energy	-4916.44170531	Eh
One Electron Energy	-8676.60539617	Eh
Two Electron Energy	3760.16369086	Eh
Potential Energy	-3557.04819368	Eh
Kinetic Energy	1775.29488716	Eh
Virial Ratio	2.00363794
Dispersion correction	-0.028319741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48184	-6.49113	0.99071
y	18.19841	-14.46850	3.72991
z	-7.92471	7.39131	-0.53340
μ [Debye]			9.90267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75330652	Eh
Final Single Point Energy	-1781.78162626
CPCM Dielectric	-0.05773467	Eh
Nuclear Repulsion	3134.68839879	Eh
Dispersion correction	-0.028319741	Eh

Report data

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