foramsulfuron_CONF178_water

Title:	foramsulfuron_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428039
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF178_water
S	-1.274198	1.225043	-1.636952
O	-1.930197	1.097128	-2.921602
O	-0.926649	2.546413	-1.148947
O	0.403292	-0.461704	1.256561
O	-0.730990	-1.606381	-2.172084
O	-6.571307	-2.097959	1.436191
O	5.324245	-2.257438	0.721338
O	3.734736	2.099122	-0.075868
N	0.168091	0.411551	-1.652776
N	-0.109338	1.641797	1.929401
N	-5.616142	-1.034324	-0.355904
N	1.437442	-1.527583	-1.543685
N	3.377941	-1.902044	-0.419285
N	2.658700	0.310630	-0.822168
C	-2.254576	0.386435	-0.416684
C	-1.802596	0.230315	0.892403
C	-3.512008	-0.033692	-0.806164
C	-4.370865	-0.628350	0.116165
C	-2.672372	-0.362755	1.796064
C	-0.391478	0.468492	1.358775
C	-3.941769	-0.781132	1.432733
C	-1.036029	2.748944	2.030792
C	1.217792	1.914107	2.444378
C	0.223898	-0.948864	-1.810659
C	2.534293	-0.997440	-0.893626
C	-6.591001	-1.719201	0.280843
C	4.427726	-1.424528	0.223789
C	3.704270	0.777868	-0.138784
C	4.647847	-0.060466	0.422661
C	5.139508	-3.660780	0.543841
C	4.768373	2.721300	0.677820
H	-3.836274	0.089509	-1.830851
H	-2.355415	-0.505451	2.820936
H	-4.574522	-1.229181	2.180275
H	-5.810699	-0.823020	-1.324375
H	-1.207021	2.997315	3.078618
H	-1.994505	2.519309	1.578925
H	-0.627375	3.628880	1.535502
H	1.139669	2.321127	3.452409
H	1.814103	1.008783	2.481882
H	1.725426	2.650378	1.820431
H	1.436069	-2.535979	-1.622640
H	-7.440945	-1.904029	-0.387145
H	5.510490	0.287756	0.969466
H	5.122096	-3.934208	-0.510454
H	4.225427	-4.009863	1.022714
H	5.995219	-4.130406	1.020625
H	4.581643	3.789595	0.622545
H	5.752976	2.510329	0.257212
H	4.741908	2.409143	1.723326
H	1.014434	0.886346	-1.299308

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	C15	1.775798
S1	N9	1.655964
S1	O3	1.450847
S1	O2	1.448110
O4	C20	1.227751
O5	C24	1.214400
O6	C26	1.216008
O7	C30	1.426535
O7	C27	1.321000
O8	C31	1.422518
O8	C28	1.323102
N9	C24	1.370682
N9	H51	1.032795
N10	C23	1.449354
N10	C22	1.447346
N10	C20	1.334864
N11	C18	1.392257
N11	C26	1.350871
N11	H35	1.010167
N12	C25	1.380837
N12	C24	1.370722
N12	H42	1.011483
N13	C25	1.324783
N13	C27	1.320460
N14	C28	1.333620
N14	C25	1.315914
C15	C16	1.393689
C15	C17	1.381787
C16	C20	1.505153
C16	C19	1.387388
C17	C18	1.393537
C17	H32	1.081809
C18	C21	1.393132
C19	C21	1.385069
C19	H33	1.082214
C21	H34	1.077007
C22	H36	1.090351
C22	H38	1.089311
C22	H37	1.084247
C23	H41	1.090457
C23	H39	1.089906
C23	H40	1.084714
C26	H43	1.096711
C27	C29	1.395947
C28	C29	1.381435
C29	H44	1.079077
C30	H46	1.089368
C30	H45	1.089314
C30	H47	1.086330
C31	H50	1.091433
C31	H49	1.091267
C31	H48	1.085899

Solvation input


CPCM Dielectric	-0.07449536Eh
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	-1913.37338022	Eh
Nuclear Repulsion	3550.60601947	Eh
Electronic Energy	-5463.97939969	Eh
One Electron Energy	-9685.41057604	Eh
Two Electron Energy	4221.43117635	Eh
Potential Energy	-3819.76148397	Eh
Kinetic Energy	1906.38810375	Eh
Virial Ratio	2.00366414
Dispersion correction	-0.032059965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.67327	-12.16362	2.50965
y	6.07254	-4.88333	1.18921
z	17.46717	-15.36622	2.10096
μ [Debye]			8.85136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37338022	Eh
Final Single Point Energy	-1913.40544018
CPCM Dielectric	-0.07449536	Eh
Nuclear Repulsion	3550.60601947	Eh
Dispersion correction	-0.032059965	Eh

Report data

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