prosulfuron_CONF419_gas

Title:	prosulfuron_CONF419_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427174
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_CONF419_gas
S	1.209816	1.529537	1.657953
F	0.246990	-2.662930	-2.529272
F	-0.112808	-2.549456	-0.409959
F	1.626928	-3.578796	-1.150865
O	1.223428	0.423603	2.595193
O	1.032441	2.879804	2.131153
O	0.190485	2.841515	-0.854910
O	-3.204373	-1.780367	1.764942
N	-0.040046	1.116386	0.616250
N	-1.656255	1.548594	-1.000965
N	-3.683596	0.583165	-1.372731
N	-2.360821	-0.144506	0.430485
N	-4.463506	-1.123829	0.049814
C	3.105420	0.302865	0.019590
C	2.380172	-1.018480	0.029962
C	2.650865	1.481720	0.618007
C	1.632599	-1.219854	-1.290999
C	4.295901	0.379479	-0.697781
C	3.341500	2.679951	0.487390
C	0.850077	-2.505776	-1.345528
C	5.000038	1.564618	-0.825621
C	4.518817	2.721959	-0.236845
C	-0.442607	1.917268	-0.420503
C	-2.593246	0.624791	-0.626487
C	-4.587988	-0.315156	-0.990165
C	-3.333159	-0.995726	0.725668
C	-5.826137	-0.428269	-1.811602
C	-2.025158	-1.693205	2.556475
H	3.119005	-1.812182	0.155545
H	1.704172	-1.100462	0.875968
H	0.940724	-0.394710	-1.465097
H	2.335476	-1.215115	-2.127063
H	4.680912	-0.520432	-1.163348
H	2.956046	3.577372	0.948394
H	5.924722	1.582435	-1.387026
H	5.054837	3.655418	-0.337440
H	-0.693715	0.397004	0.945302
H	-1.921395	2.115310	-1.793898
H	-5.626238	-1.055191	-2.682925
H	-6.627031	-0.890580	-1.241408
H	-6.137234	0.547204	-2.178822
H	-1.136604	-1.961538	1.985974
H	-2.161603	-2.408371	3.362040
H	-1.891144	-0.697086	2.979689

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	1.777750
S1	N9	1.678688
S1	O5	1.449722
S1	O6	1.441735
F2	C20	1.337782
F3	C20	1.343259
F4	C20	1.338941
O7	C23	1.201560
O8	C28	1.422909
O8	C26	1.308563
N9	C23	1.370520
N9	H37	1.026191
N10	C23	1.394919
N10	C24	1.368064
N10	H38	1.010054
N11	C25	1.330888
N11	C24	1.321921
N12	C24	1.327791
N12	C26	1.325575
N13	C25	1.323255
N13	C26	1.323206
C14	C15	1.507330
C14	C16	1.398007
C14	C18	1.392026
C15	C17	1.531129
C15	H29	1.091608
C15	H30	1.086013
C16	C19	1.389171
C17	C20	1.506290
C17	H32	1.092274
C17	H31	1.090809
C18	C21	1.384452
C18	H33	1.083894
C19	C22	1.382880
C19	H34	1.080030
C21	C22	1.384799
C21	H35	1.081912
C22	H36	1.081102
C25	C27	1.490156
C27	H39	1.091877
C27	H41	1.087741
C27	H40	1.086409
C28	H44	1.090561
C28	H42	1.089496
C28	H43	1.085824

Total SCF energy

	Value	Units
Total Energy	-1853.85733675	Eh
Nuclear Repulsion	3110.28894432	Eh
Electronic Energy	-4964.14628107	Eh
One Electron Energy	-8731.56500645	Eh
Two Electron Energy	3767.41872538	Eh
Potential Energy	-3701.29555416	Eh
Kinetic Energy	1847.43821742	Eh
Virial Ratio	2.00347461
Dispersion correction	-0.026235967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18029	1.63613	0.45584
y	7.37991	-7.71071	-0.33080
z	0.92080	-1.96504	-1.04424
μ [Debye]			3.01572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85733675	Eh
Final Single Point Energy	-1853.88357272
Nuclear Repulsion	3110.28894432	Eh
Dispersion correction	-0.026235967	Eh

Report data

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