propyrisulfuron_CONF41_water

Title:	propyrisulfuron_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427844
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF41_water
Cl	-4.886493	-0.219900	-1.783145
S	-2.081155	-1.613669	-0.050537
O	-2.865698	-2.424305	-0.949828
O	-2.027845	-1.936937	1.360550
O	-0.848538	-0.905622	-2.645020
O	2.717946	-1.765163	2.432810
O	5.627483	-0.096363	-0.776518
N	-1.944869	1.089846	0.297148
N	-0.810670	1.029955	0.979424
N	-3.722152	1.911747	-0.754700
N	-0.490176	-1.600096	-0.510359
N	1.269150	-0.906126	-1.856421
N	1.984732	-1.380755	0.303240
N	3.449911	-0.516900	-1.331640
C	-2.601784	0.023656	-0.260858
C	-0.329294	2.172450	1.386848
C	0.993140	2.128911	2.083586
C	-2.651906	2.212256	-0.027504
C	2.166463	2.299888	1.111059
C	-0.992245	3.408565	1.145936
C	-2.152443	3.437646	0.437712
C	-3.685974	0.591047	-0.903156
C	2.233263	3.657301	0.430060
C	-0.081846	-1.124818	-1.731443
C	2.273362	-0.941492	-0.909721
C	2.967940	-1.365279	1.197889
C	4.423836	-0.518406	-0.430991
C	4.245418	-0.938809	0.882187
C	1.392090	-2.168075	2.772478
C	5.840311	0.389102	-2.100583
H	1.030008	2.912841	2.842507
H	1.091637	1.174168	2.601640
H	2.114583	1.516145	0.352337
H	3.087630	2.126772	1.670503
H	-0.561278	4.320683	1.533243
H	-2.684294	4.353513	0.225414
H	2.265851	4.468991	1.158897
H	3.130426	3.732164	-0.184820
H	1.380428	3.833797	-0.227032
H	1.549589	-0.564154	-2.766405
H	5.045252	-0.922913	1.607494
H	1.428047	-2.439811	3.823401
H	1.072982	-3.034946	2.194196
H	0.677381	-1.354163	2.644325
H	6.884804	0.684785	-2.138094
H	5.215442	1.255051	-2.316236
H	5.659528	-0.382514	-2.847664
H	0.225794	-1.642934	0.231860

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.695070
S2	C15	1.730931
S2	N11	1.656151
S2	O4	1.448624
S2	O3	1.442693
O5	C24	1.212636
O6	C29	1.426747
O6	C26	1.321905
O7	C30	1.426226
O7	C27	1.321467
N8	C15	1.371010
N8	C18	1.365688
N8	N9	1.324951
N9	C16	1.304995
N10	C22	1.329510
N10	C18	1.328362
N11	C24	1.372468
N11	H48	1.032152
N12	C25	1.380555
N12	C24	1.374276
N12	H40	1.011762
N13	C26	1.329411
N13	C25	1.321943
N14	C27	1.326537
N14	C25	1.320061
C15	C22	1.382008
C16	C17	1.495383
C16	C20	1.423209
C17	C19	1.533535
C17	H31	1.091726
C17	H32	1.090695
C18	C21	1.402665
C19	C23	1.520129
C19	H33	1.092064
C19	H34	1.091556
C20	C21	1.359591
C20	H35	1.080601
C21	H36	1.080161
C23	H37	1.091378
C23	H39	1.090985
C23	H38	1.090222
C26	C28	1.383291
C27	C28	1.390327
C28	H41	1.079841
C29	H44	1.090727
C29	H43	1.089819
C29	H42	1.086081
C30	H46	1.089420
C30	H47	1.089130
C30	H45	1.086187

Solvation input


CPCM Dielectric	-0.05369211Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2238.49933917	Eh
Nuclear Repulsion	3613.49884463	Eh
Electronic Energy	-5851.99818380	Eh
One Electron Energy	-10258.27952761	Eh
Two Electron Energy	4406.28134381	Eh
Potential Energy	-4469.93364034	Eh
Kinetic Energy	2231.43430117	Eh
Virial Ratio	2.00316614
Dispersion correction	-0.031501417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.69227	-37.90649	4.78578
y	19.00845	-15.51651	3.49194
z	13.59948	-11.71380	1.88568
μ [Debye]			15.80277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49933917	Eh
Final Single Point Energy	-2238.53084059
CPCM Dielectric	-0.05369211	Eh
Nuclear Repulsion	3613.49884463	Eh
Dispersion correction	-0.031501417	Eh

Report data

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