primisulfuron_CONF104_water

Title:	primisulfuron_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425629
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF104_water
S	-2.585149	0.115633	-1.578728
F	0.218783	4.374454	0.800467
F	0.273776	3.488489	-1.170062
F	5.709261	-2.030654	-0.599637
F	6.251228	-2.030522	1.491835
O	-3.128815	-0.173470	-2.887331
O	-2.802088	1.422260	-0.983097
O	-2.979159	0.839916	2.418461
O	-1.095823	0.350697	1.317662
O	-0.881808	-2.200034	-2.291669
O	1.715902	2.866928	0.416953
O	4.892597	-0.503296	0.800811
N	-0.925535	-0.028527	-1.634413
N	1.014455	-1.297991	-1.465711
N	1.352075	0.821416	-0.557851
N	2.952150	-0.893087	-0.349483
C	-3.145046	-1.133773	-0.449722
C	-3.042416	-0.952519	0.931799
C	-3.789705	-2.239416	-0.980172
C	-3.604021	-1.904159	1.770898
C	-4.323813	-3.193040	-0.126250
C	-4.232695	-3.024117	1.244272
C	-2.263282	0.157556	1.552626
C	-0.311851	-1.235331	-1.829880
C	1.790031	-0.411162	-0.758280
C	2.127149	1.615471	0.160073
C	3.707535	-0.070035	0.346928
C	3.353983	1.232299	0.658996
C	-2.316594	1.885484	3.140711
C	0.411383	3.228462	0.142064
C	5.236206	-1.833219	0.643436
H	-3.887570	-2.364202	-2.048188
H	-0.378056	0.703051	-1.170417
H	-3.534564	-1.786006	2.843630
H	-4.816401	-4.061448	-0.539958
H	-4.652957	-3.762269	1.912982
H	1.437778	-2.204603	-1.618554
H	3.977884	1.886261	1.249197
H	-1.478122	1.498817	3.718092
H	-3.061808	2.298801	3.812488
H	-1.968070	2.668363	2.467098
H	-0.323309	2.487959	0.455423
H	4.427055	-2.530672	0.850932

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	C17	1.774586
S1	N13	1.666794
S1	O7	1.452279
S1	O6	1.446235
F2	C30	1.335622
F3	C30	1.344702
F4	C31	1.344616
F5	C31	1.337527
O8	C29	1.433126
O8	C23	1.314445
O9	C23	1.206429
O10	C24	1.211921
O11	C30	1.381318
O11	C26	1.342109
O12	C31	1.382581
O12	C27	1.340931
N13	C24	1.367915
N13	H33	1.024808
N14	C24	1.376820
N14	C25	1.374206
N14	H37	1.012180
N15	C25	1.323339
N15	C26	1.321619
N16	C25	1.322833
N16	C27	1.316438
C17	C18	1.397135
C17	C19	1.385427
C18	C23	1.491557
C18	C20	1.387482
C19	C21	1.387030
C19	H32	1.079726
C20	C22	1.388118
C20	H34	1.081452
C21	C22	1.383896
C21	H35	1.080708
C22	H36	1.081047
C26	C28	1.378719
C27	C28	1.385085
C28	H38	1.079470
C29	H41	1.090011
C29	H39	1.088997
C29	H40	1.085108
C30	H42	1.089179
C31	H43	1.088219

Solvation input


CPCM Dielectric	-0.04937249Eh
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	-2122.26136388	Eh
Nuclear Repulsion	3611.73290396	Eh
Electronic Energy	-5733.99426784	Eh
One Electron Energy	-10105.90719457	Eh
Two Electron Energy	4371.91292673	Eh
Potential Energy	-4237.30977148	Eh
Kinetic Energy	2115.04840760	Eh
Virial Ratio	2.00341030
Dispersion correction	-0.025832243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.00076	25.14378	0.14302
y	-8.31170	6.70922	-1.60248
z	11.15227	-7.30216	3.85010
μ [Debye]			10.60625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26136388	Eh
Final Single Point Energy	-2122.28719613
CPCM Dielectric	-0.04937249	Eh
Nuclear Repulsion	3611.73290396	Eh
Dispersion correction	-0.025832243	Eh

Report data

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