nicosulfuron_CONF124_water

Title:	nicosulfuron_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428716
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF124_water
S	0.103376	-2.833074	-0.003414
O	-0.486456	-3.348453	-1.239699
O	-1.226449	-2.003679	0.627959
O	-2.735164	1.312201	0.642070
O	2.794225	-2.010619	0.821558
O	-0.497730	1.825727	-2.912781
O	3.432565	4.126376	-2.022315
N	-3.974531	-0.581253	0.745877
N	0.972325	-1.464466	-0.423689
N	-0.113097	-1.763084	2.617430
N	2.775657	-0.017506	-0.236734
N	1.105579	0.887736	-1.578545
N	3.107269	2.050200	-1.121565
C	-1.078475	-1.371303	1.821396
C	-1.970420	-0.340738	2.107693
C	-2.937465	0.187871	1.094869
C	-1.806946	0.301233	3.324423
C	-0.807016	-0.115091	4.191994
C	0.020104	-1.144763	3.788716
C	-4.264530	-1.879451	1.316132
C	-4.869208	-0.175294	-0.318584
C	2.210259	-1.223738	0.104107
C	2.295760	1.014178	-1.016446
C	0.685937	1.902577	-2.327621
C	2.674313	3.053813	-1.871774
C	1.444977	3.042718	-2.520428
C	-1.302183	0.668047	-2.701737
C	4.694474	4.183761	-1.360669
H	-2.460000	1.120495	3.595119
H	0.570609	-0.742950	-1.043073
H	0.825407	-1.490444	4.423862
H	-5.322196	-1.927636	1.575929
H	-4.053749	-2.681488	0.607901
H	-3.700634	-2.057117	2.226961
H	-5.887768	-0.073600	0.057762
H	-4.872413	-0.927310	-1.109093
H	-4.560693	0.773309	-0.743952
H	3.696024	0.134308	0.154234
H	1.104531	3.867729	-3.128535
H	-2.202163	0.824105	-3.289728
H	-1.582772	0.562027	-1.653248
H	-0.809274	-0.239431	-3.051231
H	5.119288	5.147576	-1.626547
H	5.363211	3.392634	-1.697783
H	4.584603	4.127668	-0.278286
H	-0.664591	0.359694	5.151514

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	O3	1.689663
S1	N9	1.674751
S1	O2	1.463529
O3	C14	1.358708
O4	C16	1.228849
O5	C22	1.214469
O6	C27	1.425450
O6	C24	1.322643
O7	C28	1.426002
O7	C25	1.322120
N8	C21	1.448560
N8	C20	1.447276
N8	C16	1.337480
N9	C22	1.367113
N9	H30	1.032278
N10	C19	1.331155
N10	C14	1.311151
N11	C23	1.379356
N11	C22	1.375079
N11	H38	1.011424
N12	C24	1.329329
N12	C23	1.322299
N13	C25	1.325709
N13	C23	1.320204
C14	C15	1.392694
C15	C16	1.496802
C15	C17	1.385382
C17	C18	1.387755
C17	H29	1.082103
C18	C19	1.380936
C18	H46	1.079993
C19	H31	1.082321
C20	H33	1.090543
C20	H32	1.090171
C20	H34	1.085888
C21	H36	1.091074
C21	H35	1.090616
C21	H37	1.084420
C24	C26	1.383198
C25	C26	1.390015
C26	H39	1.079973
C27	H41	1.090550
C27	H42	1.090239
C27	H40	1.086302
C28	H45	1.089390
C28	H44	1.089375
C28	H43	1.086323

Solvation input


CPCM Dielectric	-0.05255672Eh
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	-1760.68109391	Eh
Nuclear Repulsion	3002.69455011	Eh
Electronic Energy	-4763.37564402	Eh
One Electron Energy	-8383.64922030	Eh
Two Electron Energy	3620.27357628	Eh
Potential Energy	-3515.11394378	Eh
Kinetic Energy	1754.43284987	Eh
Virial Ratio	2.00356140
Dispersion correction	-0.025504343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.01742	12.94950	-1.06792
y	9.50319	-7.87777	1.62543
z	0.00070	1.03809	1.03878
μ [Debye]			5.60438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68109391	Eh
Final Single Point Energy	-1760.70659825
CPCM Dielectric	-0.05255672	Eh
Nuclear Repulsion	3002.69455011	Eh
Dispersion correction	-0.025504343	Eh

Report data

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