prosulfuron_CONF448_gas

Title:	prosulfuron_CONF448_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427151
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_CONF448_gas
S	0.796146	0.809509	1.521054
F	3.503729	-3.203593	-1.770352
F	3.650314	-4.165754	0.151972
F	4.393420	-2.164265	-0.107745
O	0.649505	-0.567765	1.953982
O	0.924318	1.864303	2.494448
O	-0.167489	3.171654	-0.093314
O	-4.107071	-1.671860	0.821055
N	-0.592180	1.043464	0.603272
N	-2.218796	2.311832	-0.477644
N	-4.408520	1.872597	-0.912006
N	-3.095960	0.264360	0.193442
N	-5.365890	-0.170800	-0.238615
C	2.338384	0.019128	-0.666683
C	1.554097	-1.255554	-0.855062
C	2.102662	0.973399	0.330004
C	2.043827	-2.467795	-0.055717
C	3.370205	0.290206	-1.560692
C	2.864645	2.130951	0.430980
C	3.400863	-2.993719	-0.446302
C	4.141462	1.435715	-1.465664
C	3.893316	2.358535	-0.464227
C	-0.916816	2.240180	0.022678
C	-3.270783	1.446301	-0.390073
C	-5.426146	1.021887	-0.810131
C	-4.179446	-0.495506	0.247832
C	-6.738302	1.464862	-1.359888
C	-2.869550	-2.091585	1.379660
H	0.505906	-1.106917	-0.600863
H	1.558389	-1.499671	-1.918578
H	2.053202	-2.241877	1.009632
H	1.328135	-3.280726	-0.198648
H	3.572030	-0.418803	-2.353442
H	2.644960	2.857246	1.199099
H	4.936057	1.606604	-2.179662
H	4.484540	3.260167	-0.385053
H	-1.329619	0.338549	0.694045
H	-2.435429	3.190790	-0.925665
H	-7.422599	0.626743	-1.453321
H	-7.183749	2.201059	-0.688224
H	-6.605735	1.952095	-2.324012
H	-2.513762	-1.407680	2.151110
H	-2.096669	-2.196519	0.616600
H	-3.064170	-3.062617	1.825315

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	1.775512
S1	N9	1.680627
S1	O5	1.451142
S1	O6	1.441012
F2	C20	1.344521
F3	C20	1.339337
F4	C20	1.337080
O7	C23	1.201078
O8	C28	1.421150
O8	C26	1.310584
N9	C23	1.369163
N9	H37	1.024188
N10	C23	1.396642
N10	C24	1.365097
N10	H38	1.010059
N11	C25	1.330281
N11	C24	1.322342
N12	C24	1.329676
N12	C26	1.324499
N13	C25	1.323920
N13	C26	1.322768
C14	C15	1.508445
C14	C16	1.399851
C14	C18	1.391902
C15	C17	1.532422
C15	H30	1.091182
C15	H29	1.088767
C16	C19	1.389511
C17	C20	1.506884
C17	H32	1.092475
C17	H31	1.089080
C18	C21	1.384218
C18	H33	1.082534
C19	C22	1.382517
C19	H34	1.079710
C21	C22	1.384214
C21	H35	1.081840
C22	H36	1.081090
C25	C27	1.490038
C27	H40	1.091578
C27	H41	1.088350
C27	H39	1.086018
C28	H43	1.091154
C28	H42	1.090617
C28	H44	1.085997

Total SCF energy

	Value	Units
Total Energy	-1853.85607716	Eh
Nuclear Repulsion	3009.84229162	Eh
Electronic Energy	-4863.69836878	Eh
One Electron Energy	-8530.86695279	Eh
Two Electron Energy	3667.16858401	Eh
Potential Energy	-3701.29530991	Eh
Kinetic Energy	1847.43923275	Eh
Virial Ratio	2.00347337
Dispersion correction	-0.024646530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.64640	20.57265	-1.07376
y	9.24088	-9.24722	-0.00635
z	-3.95920	2.70640	-1.25281
μ [Debye]			4.19398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85607716	Eh
Final Single Point Energy	-1853.88072369
Nuclear Repulsion	3009.84229162	Eh
Dispersion correction	-0.024646530	Eh

Report data

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