prosulfuron_CONF446_gas

Title:	prosulfuron_CONF446_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427152
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_CONF446_gas
S	0.295917	-0.983179	0.719979
F	5.497670	-3.234654	-0.332511
F	5.028269	-1.234433	0.306158
F	5.515487	-1.616958	-1.755322
O	0.512307	-2.255021	0.075986
O	0.034730	-0.918566	2.143570
O	-0.466406	-0.210422	-2.113505
O	-4.562771	0.993563	2.532695
N	-1.074043	-0.249014	0.081106
N	-2.484661	0.622484	-1.548485
N	-4.536958	1.590762	-1.379258
N	-3.469350	0.778678	0.552399
N	-5.588248	1.783216	0.719463
C	2.509570	0.007971	-0.715868
C	2.642966	-1.203861	-1.602391
C	1.581217	0.179075	0.316336
C	3.408284	-2.379517	-0.988092
C	3.403769	1.059216	-0.923916
C	1.571701	1.325624	1.109122
C	4.860585	-2.112030	-0.691123
C	3.393016	2.206540	-0.154733
C	2.476087	2.341249	0.876306
C	-1.264781	0.018414	-1.241939
C	-3.527560	1.006906	-0.755273
C	-5.541998	1.963289	-0.591496
C	-4.528580	1.184378	1.237082
C	-6.690989	2.658272	-1.237208
C	-3.470008	0.334929	3.161226
H	1.666763	-1.566578	-1.908219
H	3.141894	-0.892146	-2.520959
H	2.925307	-2.717005	-0.071610
H	3.362745	-3.217435	-1.687032
H	4.133582	0.963994	-1.717587
H	0.857903	1.423134	1.915264
H	4.107001	2.993930	-0.356297
H	2.464151	3.228086	1.494704
H	-1.820111	-0.004070	0.738389
H	-2.604636	0.827249	-2.530131
H	-7.576441	2.608236	-0.609901
H	-6.439620	3.710415	-1.385438
H	-6.897122	2.234768	-2.217723
H	-3.729372	0.278210	4.214183
H	-2.539598	0.893358	3.051100
H	-3.324639	-0.673376	2.772043

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	1.779258
S1	N9	1.680460
S1	O6	1.448794
S1	O5	1.441920
F2	C20	1.339688
F3	C20	1.338979
F4	C20	1.344066
O7	C23	1.203909
O8	C28	1.422315
O8	C26	1.310035
N9	C23	1.363212
N9	H37	1.024029
N10	C23	1.395342
N10	C24	1.365505
N10	H38	1.009927
N11	C25	1.330207
N11	C24	1.322547
N12	C24	1.328715
N12	C26	1.324897
N13	C25	1.324077
N13	C26	1.322661
C14	C15	1.507400
C14	C16	1.398771
C14	C18	1.395705
C15	C17	1.531418
C15	H30	1.090808
C15	H29	1.085388
C16	C19	1.393978
C17	C20	1.506293
C17	H32	1.092107
C17	H31	1.089543
C18	C21	1.381344
C18	H33	1.082408
C19	C22	1.379714
C19	H34	1.081148
C21	C22	1.386343
C21	H35	1.081844
C22	H36	1.081221
C25	C27	1.490009
C27	H40	1.091862
C27	H41	1.087776
C27	H39	1.086298
C28	H43	1.090703
C28	H44	1.090539
C28	H42	1.085912

Total SCF energy

	Value	Units
Total Energy	-1853.85656373	Eh
Nuclear Repulsion	2985.52867376	Eh
Electronic Energy	-4839.38523749	Eh
One Electron Energy	-8482.64443421	Eh
Two Electron Energy	3643.25919672	Eh
Potential Energy	-3701.29770674	Eh
Kinetic Energy	1847.44114301	Eh
Virial Ratio	2.00347260
Dispersion correction	-0.024367534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.53941	25.30382	-1.23559
y	15.37703	-13.76625	1.61078
z	1.41566	-1.63886	-0.22320
μ [Debye]			5.19119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85656373	Eh
Final Single Point Energy	-1853.88093126
Nuclear Repulsion	2985.52867376	Eh
Dispersion correction	-0.024367534	Eh

Report data

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