prosulfuron_CONF433_water

Title:	prosulfuron_CONF433_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427024
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_CONF433_water
S	1.100918	2.352229	-0.912671
F	1.691429	-3.416106	-1.614542
F	-0.042430	-2.146330	-1.567216
F	0.377624	-3.450962	0.091237
O	0.888764	3.732480	-0.528459
O	0.980631	2.001294	-2.316770
O	0.484320	2.062803	1.941327
O	-5.022552	-1.895440	1.808163
N	-0.032737	1.380401	-0.159775
N	-1.271211	0.670595	1.681269
N	-2.237641	-0.070082	-0.300671
N	-3.140558	-0.615608	1.801932
N	-4.176474	-1.379835	-0.176224
C	3.133638	0.507237	-0.457211
C	2.396635	-0.601560	-1.161657
C	2.652092	1.805068	-0.250427
C	1.759270	-1.557495	-0.151033
C	4.386138	0.212068	0.075830
C	3.383683	2.757752	0.451266
C	0.950951	-2.640577	-0.809016
C	5.126261	1.151391	0.774701
C	4.625295	2.429973	0.963958
C	-0.225881	1.427186	1.193456
C	-2.245420	-0.027696	1.020113
C	-3.236115	-0.760825	-0.860472
C	-4.076822	-1.273252	1.148293
C	-3.276401	-0.809082	-2.343262
C	-5.029230	-1.842412	3.235733
H	1.651473	-0.218635	-1.852790
H	3.119313	-1.146543	-1.770825
H	2.527350	-2.032597	0.462019
H	1.103962	-1.019292	0.534764
H	4.791228	-0.781738	-0.069568
H	2.993492	3.753368	0.601636
H	6.096737	0.883306	1.169758
H	5.193591	3.171568	1.507521
H	-0.719835	0.868351	-0.732671
H	-1.355963	0.685398	2.690008
H	-2.377065	-1.287728	-2.731151
H	-4.146183	-1.353616	-2.698072
H	-3.298929	0.202329	-2.749643
H	-4.138609	-2.308088	3.654838
H	-5.906863	-2.402662	3.543715
H	-5.110440	-0.818169	3.596120

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	1.773159
S1	N9	1.672267
S1	O6	1.452280
S1	O5	1.448351
F2	C20	1.341128
F3	C20	1.343858
F4	C20	1.340106
O7	C23	1.211489
O8	C28	1.428570
O8	C26	1.310325
N9	C23	1.367745
N9	H37	1.030781
N10	C23	1.379531
N10	C24	1.368876
N10	H38	1.012401
N11	C25	1.336957
N11	C24	1.321487
N12	C24	1.325954
N12	C26	1.317699
N13	C26	1.332530
N13	C25	1.317438
C14	C15	1.506270
C14	C16	1.399647
C14	C18	1.392844
C15	C17	1.530166
C15	H30	1.091034
C15	H29	1.086077
C16	C19	1.391117
C17	C20	1.503126
C17	H31	1.091559
C17	H32	1.090600
C18	C21	1.385110
C18	H33	1.083000
C19	C22	1.382712
C19	H34	1.079866
C21	C22	1.386202
C21	H35	1.081556
C22	H36	1.080918
C25	C27	1.484122
C27	H41	1.090232
C27	H39	1.090122
C27	H40	1.085785
C28	H42	1.088903
C28	H44	1.088829
C28	H43	1.085805

Solvation input


CPCM Dielectric	-0.04742955Eh
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	-1853.88351242	Eh
Nuclear Repulsion	3086.35821934	Eh
Electronic Energy	-4940.24173176	Eh
One Electron Energy	-8684.55236339	Eh
Two Electron Energy	3744.31063162	Eh
Potential Energy	-3701.27950894	Eh
Kinetic Energy	1847.39599652	Eh
Virial Ratio	2.00351171
Dispersion correction	-0.025412785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71232	2.26381	0.55149
y	4.68676	-6.54699	-1.86023
z	7.59305	-5.60335	1.98970
μ [Debye]			7.06395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88351242	Eh
Final Single Point Energy	-1853.90892521
CPCM Dielectric	-0.04742955	Eh
Nuclear Repulsion	3086.35821934	Eh
Dispersion correction	-0.025412785	Eh

Report data

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