foramsulfuron_CONF165_water

Title:	foramsulfuron_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428050
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_CONF165_water
S	-1.028398	1.313773	-1.456150
O	-1.653725	1.302062	-2.761495
O	-0.576553	2.570483	-0.888351
O	0.413720	0.642366	1.566950
O	-0.690300	-1.509154	-2.235178
O	-6.266743	-2.382851	1.294104
O	5.488868	-2.872881	0.203833
O	4.159322	1.572803	0.309387
N	0.341381	0.373662	-1.492412
N	-0.783534	2.409275	2.327713
N	-5.169042	-1.458469	-0.493965
N	1.438371	-1.674068	-1.510475
N	3.459227	-2.276254	-0.663227
N	2.797397	-0.011355	-0.621835
C	-2.111027	0.520891	-0.298078
C	-1.878951	0.643246	1.070065
C	-3.202612	-0.164030	-0.795108
C	-4.098289	-0.778109	0.079268
C	-2.784336	0.031964	1.924248
C	-0.641169	1.261975	1.653801
C	-3.878785	-0.673684	1.451258
C	-1.919563	3.294063	2.170491
C	0.375282	3.009532	2.957690
C	0.293437	-0.965514	-1.776676
C	2.614782	-1.289203	-0.900751
C	-6.137508	-2.188995	0.100654
C	4.594926	-1.937184	-0.069784
C	3.933797	0.310129	-0.012340
C	4.900403	-0.631466	0.295020
C	5.203971	-4.226209	-0.143421
C	3.144716	2.541798	0.050539
H	-3.370088	-0.229057	-1.861700
H	-2.639550	0.100601	2.994136
H	-4.547785	-1.129252	2.161795
H	-5.222270	-1.427471	-1.502184
H	-2.301622	3.595243	3.145014
H	-2.728382	2.820372	1.624334
H	-1.627864	4.193312	1.625733
H	0.916072	3.660062	2.266603
H	0.045076	3.613201	3.801086
H	1.055920	2.249784	3.329036
H	1.371042	-2.660177	-1.724879
H	-6.825418	-2.607201	-0.643891
H	5.825562	-0.370135	0.787082
H	4.312927	-4.594187	0.363932
H	6.065248	-4.800002	0.186890
H	5.083904	-4.349358	-1.219183
H	3.541978	3.486909	0.409881
H	2.230276	2.308341	0.594645
H	2.931243	2.630445	-1.014740
H	1.180481	0.717222	-1.002229

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	1.772534
S1	N9	1.661752
S1	O3	1.451165
S1	O2	1.447445
O4	C20	1.226478
O5	C24	1.213881
O6	C26	1.215979
O7	C30	1.425920
O7	C27	1.322697
O8	C31	1.426667
O8	C28	1.322390
N9	C24	1.369853
N9	H51	1.030729
N10	C23	1.449149
N10	C22	1.448492
N10	C20	1.338179
N11	C18	1.392120
N11	C26	1.350987
N11	H35	1.010099
N12	C25	1.379792
N12	C24	1.372511
N12	H42	1.011392
N13	C27	1.325502
N13	C25	1.320521
N14	C28	1.329000
N14	C25	1.320620
C15	C16	1.393070
C15	C17	1.381200
C16	C20	1.501891
C16	C19	1.386729
C17	C18	1.394225
C17	H32	1.081617
C18	C21	1.393357
C19	C21	1.385452
C19	H33	1.081820
C21	H34	1.077017
C22	H38	1.091100
C22	H36	1.089208
C22	H37	1.084831
C23	H39	1.092357
C23	H40	1.088471
C23	H41	1.085533
C26	H43	1.096569
C27	C29	1.389711
C28	C29	1.383979
C29	H44	1.079971
C30	H47	1.089424
C30	H45	1.089392
C30	H46	1.086343
C31	H50	1.090068
C31	H49	1.089382
C31	H48	1.086360

Solvation input


CPCM Dielectric	-0.06450265Eh
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	-1913.37352053	Eh
Nuclear Repulsion	3516.24617903	Eh
Electronic Energy	-5429.61969955	Eh
One Electron Energy	-9615.98816478	Eh
Two Electron Energy	4186.36846522	Eh
Potential Energy	-3819.76255021	Eh
Kinetic Energy	1906.38902968	Eh
Virial Ratio	2.00366373
Dispersion correction	-0.030988989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.17194	-4.69904	0.47290
y	7.25477	-6.87265	0.38212
z	13.99580	-12.96862	1.02718
μ [Debye]			3.03395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37352053	Eh
Final Single Point Energy	-1913.40450952
CPCM Dielectric	-0.06450265	Eh
Nuclear Repulsion	3516.24617903	Eh
Dispersion correction	-0.030988989	Eh

Report data

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