prosulfuron_CONF453_gas

Title:	prosulfuron_CONF453_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427149
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_CONF453_gas
S	1.335198	1.418259	1.792629
F	1.411434	-2.560928	-1.894148
F	0.574911	-0.597193	-1.613176
F	-0.658947	-2.335820	-1.329199
O	1.248439	0.308129	2.722904
O	1.522036	2.761665	2.275352
O	0.230671	2.930746	-0.600382
O	-3.152373	-1.892751	1.718371
N	-0.122265	1.308996	0.962642
N	-1.603991	1.633883	-0.799520
N	-3.291620	0.316138	-1.561071
N	-2.320897	-0.135970	0.533761
N	-4.046547	-1.509256	-0.281992
C	2.896507	-0.189243	0.097488
C	2.387954	-1.498473	0.654827
C	2.547841	1.098870	0.529439
C	0.948889	-1.899897	0.327959
C	3.845980	-0.268475	-0.917724
C	3.135668	2.233567	-0.018466
C	0.575973	-1.846947	-1.129552
C	4.428979	0.855642	-1.477784
C	4.077724	2.113595	-1.023958
C	-0.431842	2.032036	-0.156233
C	-2.423474	0.561739	-0.593873
C	-4.072529	-0.739517	-1.359676
C	-3.161555	-1.156334	0.632553
C	-5.028778	-1.101622	-2.443113
C	-2.308610	-1.526702	2.799901
H	3.053334	-2.282757	0.292777
H	2.481602	-1.503617	1.739136
H	0.794502	-2.924339	0.674079
H	0.240176	-1.285675	0.875980
H	4.141004	-1.247472	-1.273351
H	2.854115	3.212939	0.337490
H	5.161985	0.742611	-2.265399
H	4.527421	3.000922	-1.447040
H	-0.795085	0.608605	1.282535
H	-1.776567	2.126836	-1.664020
H	-4.532788	-1.771334	-3.148860
H	-5.890312	-1.626688	-2.039232
H	-5.345015	-0.219480	-2.994290
H	-1.251282	-1.588663	2.539686
H	-2.518854	-2.241613	3.590105
H	-2.523884	-0.519633	3.158904

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	1.779933
S1	N9	1.680778
S1	O5	1.450975
S1	O6	1.439677
F2	C20	1.338795
F3	C20	1.340067
F4	C20	1.343087
O7	C23	1.201612
O8	C28	1.419731
O8	C26	1.312019
N9	C23	1.367664
N9	H37	1.022529
N10	C23	1.395090
N10	C24	1.365041
N10	H38	1.010022
N11	C25	1.328453
N11	C24	1.322675
N12	C24	1.329992
N12	C26	1.325748
N13	C25	1.324604
N13	C26	1.320665
C14	C15	1.511071
C14	C16	1.402635
C14	C18	1.392276
C15	C17	1.529344
C15	H29	1.090372
C15	H30	1.088358
C16	C19	1.390424
C17	C20	1.505393
C17	H31	1.092298
C17	H32	1.086218
C18	C21	1.384628
C18	H33	1.082564
C19	C22	1.383068
C19	H34	1.079419
C21	C22	1.382673
C21	H35	1.081855
C22	H36	1.081006
C25	C27	1.489754
C27	H39	1.092062
C27	H41	1.087187
C27	H40	1.086764
C28	H42	1.090639
C28	H44	1.090603
C28	H43	1.086150

Total SCF energy

	Value	Units
Total Energy	-1853.85213412	Eh
Nuclear Repulsion	3224.99407223	Eh
Electronic Energy	-5078.84620635	Eh
One Electron Energy	-8961.23912878	Eh
Two Electron Energy	3882.39292243	Eh
Potential Energy	-3701.29284185	Eh
Kinetic Energy	1847.44070772	Eh
Virial Ratio	2.00347044
Dispersion correction	-0.029328625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.44750	2.42568	-0.02182
y	-2.10686	0.99711	-1.10975
z	4.24994	-4.82522	-0.57528
μ [Debye]			3.17773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85213412	Eh
Final Single Point Energy	-1853.88146275
Nuclear Repulsion	3224.99407223	Eh
Dispersion correction	-0.029328625	Eh

Report data

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