cinosulfuron_CONF89_water

Title:	cinosulfuron_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426705
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_CONF89_water
S	-2.291674	-1.545054	-0.206067
O	-1.654238	0.968337	1.142321
O	-2.079988	-2.033168	1.144900
O	-2.851522	-2.445519	-1.195733
O	1.077434	1.983052	1.234499
O	-1.414814	-0.064401	-2.617942
O	2.955353	-1.842519	1.536277
O	5.184348	0.596129	-1.512997
N	-0.771716	-1.078404	-0.693794
N	0.759302	0.058427	-2.021650
N	3.000114	0.343294	-1.765475
N	1.798645	-0.929945	-0.194493
N	4.122742	-0.680023	0.045009
C	-3.262527	-0.079955	-0.186685
C	-2.853301	1.033438	0.561918
C	-4.475310	-0.089202	-0.861788
C	-3.707778	2.131764	0.628964
C	-1.206706	2.072404	1.923843
C	-5.312059	1.009915	-0.789245
C	-4.921869	2.109464	-0.039521
C	0.217767	1.839656	2.339020
C	-0.544973	-0.352330	-1.824189
C	1.888632	-0.185963	-1.292281
C	2.426442	2.026229	1.629999
C	2.942000	-1.134127	0.433602
C	4.081962	0.060536	-1.047364
C	1.720594	-2.349635	2.046674
C	6.410354	0.393013	-0.807683
H	-4.772089	-0.951217	-1.441490
H	-3.442120	3.009569	1.199909
H	0.010597	-1.217624	-0.043537
H	-1.827605	2.171104	2.817918
H	-1.275522	3.002740	1.353506
H	-6.258117	1.004147	-1.310957
H	-5.568777	2.973606	0.028083
H	0.447700	2.583672	3.113260
H	0.327488	0.851551	2.807709
H	0.894475	0.608348	-2.860511
H	2.626468	2.866501	2.305675
H	2.741514	1.111977	2.146006
H	3.039978	2.163088	0.740152
H	1.033304	-1.542171	2.301360
H	1.978895	-2.890781	2.951444
H	1.248721	-3.034011	1.343093
H	6.355828	0.785980	0.206402
H	7.160670	0.943863	-1.366618
H	6.683689	-0.660431	-0.777406

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	1.757682
S1	N9	1.663103
S1	O3	1.451957
S1	O4	1.450416
O2	C18	1.424790
O2	C15	1.333738
O5	C21	1.406967
O5	C24	1.406452
O6	C22	1.212258
O7	C27	1.429091
O7	C25	1.310683
O8	C28	1.428921
O8	C26	1.311079
N9	C22	1.362494
N9	H31	1.026757
N10	C22	1.381610
N10	C23	1.366416
N10	H38	1.012113
N11	C26	1.328921
N11	C23	1.318870
N12	C23	1.329190
N12	C25	1.320399
N13	C25	1.323392
N13	C26	1.320367
C14	C15	1.402682
C14	C16	1.388053
C15	C17	1.393178
C16	C19	1.383282
C16	H29	1.080371
C17	C20	1.386141
C17	H30	1.080321
C18	C21	1.501888
C18	H33	1.093410
C18	H32	1.092990
C19	C20	1.386846
C19	H34	1.080390
C20	H35	1.081574
C21	H37	1.099118
C21	H36	1.098124
C24	H39	1.096634
C24	H40	1.096080
C24	H41	1.089488
C27	H42	1.090519
C27	H44	1.089064
C27	H43	1.085434
C28	H45	1.088928
C28	H47	1.088748
C28	H46	1.085734

Solvation input


CPCM Dielectric	-0.05724617Eh
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	-1781.75424225	Eh
Nuclear Repulsion	3128.47346681	Eh
Electronic Energy	-4910.22770906	Eh
One Electron Energy	-8664.36360063	Eh
Two Electron Energy	3754.13589157	Eh
Potential Energy	-3557.05474523	Eh
Kinetic Energy	1775.30050298	Eh
Virial Ratio	2.00363529
Dispersion correction	-0.028305186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.70134	-8.85437	1.84698
y	13.40229	-10.64305	2.75923
z	15.72443	-13.13630	2.58813
μ [Debye]			10.70067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75424225	Eh
Final Single Point Energy	-1781.78254744
CPCM Dielectric	-0.05724617	Eh
Nuclear Repulsion	3128.47346681	Eh
Dispersion correction	-0.028305186	Eh

Report data

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