propyrisulfuron_CONF9_water

Title:	propyrisulfuron_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427834
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_CONF9_water
Cl	-5.169597	-0.258361	1.100954
S	-1.711604	-0.758108	1.811919
O	-2.684877	-1.739037	2.227650
O	-1.011865	0.031171	2.805740
O	-1.808004	-2.337092	-0.691444
O	4.625920	-1.641122	-2.733611
O	3.640600	-0.216300	1.572091
N	-1.830386	1.152777	-0.146458
N	-0.514916	1.250254	-0.265211
N	-4.000510	1.460029	-0.523552
N	-0.491512	-1.467833	0.945251
N	0.416148	-2.192807	-1.064826
N	2.514386	-1.923389	-1.903133
N	2.029602	-1.214472	0.294050
C	-2.501512	0.282087	0.672758
C	-0.082703	2.108817	-1.148455
C	1.402336	2.221240	-1.305983
C	-2.772789	1.841769	-0.857318
C	2.080025	2.868941	-0.098304
C	-0.962072	2.911668	-1.924760
C	-2.309041	2.783059	-1.787016
C	-3.835460	0.513301	0.394508
C	3.581713	2.992820	-0.292312
C	-0.706948	-2.021203	-0.293796
C	1.709859	-1.750418	-0.871368
C	3.761872	-1.500950	-1.744046
C	3.279092	-0.781888	0.434115
C	4.218553	-0.903355	-0.574526
C	4.193897	-2.236876	-3.955443
C	2.674971	-0.075348	2.612362
H	1.821695	1.224981	-1.471605
H	1.620183	2.800830	-2.204458
H	1.865680	2.279152	0.795870
H	1.646647	3.857111	0.076020
H	-0.544621	3.614621	-2.630943
H	-3.013533	3.363107	-2.365028
H	4.060743	3.401649	0.597809
H	4.039959	2.023566	-0.499495
H	3.819905	3.651745	-1.129265
H	0.237028	-2.606754	-1.970330
H	5.235202	-0.557134	-0.461129
H	5.067020	-2.242486	-4.601638
H	3.402570	-1.656175	-4.427963
H	3.852437	-3.260408	-3.806155
H	1.842400	0.559867	2.308628
H	3.197405	0.404164	3.434937
H	2.297770	-1.041705	2.946783
H	0.466494	-1.127675	1.127541

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	1.695420
S2	C15	1.733104
S2	N11	1.656336
S2	O4	1.449233
S2	O3	1.443023
O5	C24	1.212532
O6	C29	1.426338
O6	C26	1.321161
O7	C30	1.426349
O7	C27	1.321199
N8	C15	1.370995
N8	C18	1.366805
N8	N9	1.324411
N9	C16	1.305396
N10	C22	1.329048
N10	C18	1.328316
N11	C24	1.373997
N11	H48	1.032818
N12	C25	1.380877
N12	C24	1.373055
N12	H40	1.011619
N13	C26	1.326644
N13	C25	1.319743
N14	C27	1.329651
N14	C25	1.321996
C15	C22	1.382136
C16	C17	1.497596
C16	C20	1.421446
C17	C19	1.528812
C17	H31	1.093538
C17	H32	1.091164
C18	C21	1.401937
C19	C23	1.519227
C19	H34	1.093017
C19	H33	1.092402
C20	C21	1.360088
C20	H35	1.080325
C21	H36	1.080214
C23	H38	1.091956
C23	H39	1.091516
C23	H37	1.090379
C26	C28	1.390487
C27	C28	1.383726
C28	H41	1.079955
C29	H43	1.089352
C29	H44	1.089266
C29	H42	1.086252
C30	H45	1.090379
C30	H47	1.089938
C30	H46	1.086047

Solvation input


CPCM Dielectric	-0.05374189Eh
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	-2238.49878518	Eh
Nuclear Repulsion	3618.19830200	Eh
Electronic Energy	-5856.69708719	Eh
One Electron Energy	-10267.65741300	Eh
Two Electron Energy	4410.96032581	Eh
Potential Energy	-4469.92981247	Eh
Kinetic Energy	2231.43102729	Eh
Virial Ratio	2.00316737
Dispersion correction	-0.031670125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.88707	-41.32402	4.56305
y	15.52188	-13.07015	2.45174
z	-13.77450	10.32714	-3.44735
μ [Debye]			15.81576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49878518	Eh
Final Single Point Energy	-2238.53045531
CPCM Dielectric	-0.05374189	Eh
Nuclear Repulsion	3618.198302	Eh
Dispersion correction	-0.031670125	Eh

Report data

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