prosulfuron_CONF536_water

Title:	prosulfuron_CONF536_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426984
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF536_water
S	0.901745	0.900769	-1.432795
F	2.017334	-3.087912	-1.675063
F	3.916226	-3.875028	-1.049833
F	3.721476	-1.782720	-1.514285
O	0.841610	2.100381	-2.244618
O	0.859648	-0.388571	-2.095387
O	-0.033019	2.893985	0.531609
O	-6.241017	0.582576	1.943523
N	-0.419616	0.864171	-0.407788
N	-1.982358	1.861372	0.999223
N	-2.815321	-0.130096	0.125509
N	-4.112344	1.261032	1.509978
N	-5.024174	-0.731122	0.633031
C	2.657849	-0.003732	0.530839
C	1.910411	-1.298697	0.746219
C	2.303081	1.019894	-0.353426
C	2.755903	-2.551644	0.509576
C	3.790442	0.216662	1.314014
C	3.046526	2.192914	-0.458659
C	3.097019	-2.815744	-0.929606
C	4.544583	1.372338	1.212047
C	4.175724	2.366293	0.318003
C	-0.756049	1.935104	0.370915
C	-2.997321	0.953100	0.862696
C	-3.868923	-0.947288	0.035751
C	-5.084710	0.384702	1.356956
C	-3.703400	-2.182128	-0.771059
C	-6.432400	1.764997	2.721507
H	1.602586	-1.325390	1.793149
H	0.991297	-1.365429	0.172284
H	3.688842	-2.501526	1.073432
H	2.213965	-3.420247	0.887356
H	4.088513	-0.540231	2.029024
H	2.749512	2.973093	-1.143508
H	5.419476	1.497388	1.835796
H	4.754081	3.275354	0.230143
H	-1.111139	0.108807	-0.516014
H	-2.196889	2.663989	1.577225
H	-3.147051	-2.921147	-0.190013
H	-4.665217	-2.613737	-1.034534
H	-3.131198	-1.984628	-1.675649
H	-7.456957	1.716295	3.078285
H	-6.303145	2.663130	2.119056
H	-5.754272	1.796673	3.573023

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	C16	1.772843
S1	N9	1.672714
S1	O6	1.450241
S1	O5	1.449739
F2	C20	1.339963
F3	C20	1.344484
F4	C20	1.341244
O7	C23	1.211630
O8	C28	1.428288
O8	C26	1.311587
N9	C23	1.366186
N9	H37	1.029802
N10	C23	1.379870
N10	C24	1.368849
N10	H38	1.012079
N11	C25	1.336389
N11	C24	1.322831
N12	C24	1.325546
N12	C26	1.317902
N13	C26	1.331464
N13	C25	1.318361
C14	C15	1.510625
C14	C16	1.398426
C14	C18	1.394526
C15	C17	1.529945
C15	H29	1.091573
C15	H30	1.085645
C16	C19	1.392753
C17	C20	1.502449
C17	H32	1.091277
C17	H31	1.091247
C18	C21	1.383732
C18	H33	1.083039
C19	C22	1.381431
C19	H34	1.079775
C21	C22	1.386837
C21	H35	1.081729
C22	H36	1.081022
C25	C27	1.484308
C27	H39	1.092377
C27	H41	1.088441
C27	H40	1.086645
C28	H43	1.089173
C28	H44	1.089009
C28	H42	1.085992

Solvation input


CPCM Dielectric	-0.05442539Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88215245	Eh
Nuclear Repulsion	3005.90573296	Eh
Electronic Energy	-4859.78788541	Eh
One Electron Energy	-8524.71365405	Eh
Two Electron Energy	3664.92576864	Eh
Potential Energy	-3701.26885889	Eh
Kinetic Energy	1847.38670644	Eh
Virial Ratio	2.00351602
Dispersion correction	-0.023300553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.72268	15.77809	-0.94459
y	7.65155	-8.08070	-0.42915
z	17.28361	-13.32110	3.96251
μ [Debye]			10.41143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88215245	Eh
Final Single Point Energy	-1853.90545301
CPCM Dielectric	-0.05442539	Eh
Nuclear Repulsion	3005.90573296	Eh
Dispersion correction	-0.023300553	Eh

Report data

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