prosulfuron_CONF450_gas

Title:	prosulfuron_CONF450_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427150
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_CONF450_gas
S	0.808261	0.797633	1.523188
F	4.367781	-2.208474	-0.134585
F	3.454872	-3.244725	-1.786460
F	3.607826	-4.201790	0.138016
O	0.646470	-0.579151	1.952130
O	0.954454	1.847461	2.499343
O	-0.136950	3.179548	-0.073361
O	-4.121431	-1.635921	0.806182
N	-0.581595	1.052057	0.612985
N	-2.197300	2.341811	-0.458640
N	-4.393081	1.930283	-0.889139
N	-3.092786	0.297438	0.196379
N	-5.367567	-0.110340	-0.232641
C	2.330402	-0.005488	-0.674059
C	1.533178	-1.272605	-0.859155
C	2.110524	0.949324	0.325772
C	2.015819	-2.489617	-0.062632
C	3.359559	0.256515	-1.573780
C	2.885863	2.098144	0.424855
C	3.364655	-3.029513	-0.462359
C	4.144237	1.393017	-1.480492
C	3.912672	2.315735	-0.475031
C	-0.894901	2.254649	0.038644
C	-3.255973	1.484732	-0.375350
C	-5.417466	1.090926	-0.792164
C	-4.185529	-0.452741	0.245207
C	-6.725063	1.520684	-1.363011
C	-2.886534	-2.072683	1.357008
H	0.487715	-1.114633	-0.599452
H	1.529757	-1.516303	-1.922780
H	2.034569	-2.263582	1.002529
H	1.291101	-3.295389	-0.200384
H	3.549390	-0.453170	-2.368877
H	2.679247	2.824764	1.196301
H	4.936438	1.556862	-2.198783
H	4.514200	3.210661	-0.397332
H	-1.325154	0.353202	0.700229
H	-2.407618	3.226344	-0.898641
H	-6.942680	0.938234	-2.259628
H	-7.528577	1.323362	-0.655423
H	-6.711225	2.574401	-1.625695
H	-3.088756	-3.046993	1.792082
H	-2.522851	-1.401030	2.135513
H	-2.116240	-2.176014	0.591103

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	1.775586
S1	N9	1.680744
S1	O5	1.451104
S1	O6	1.440968
F2	C20	1.337087
F3	C20	1.344507
F4	C20	1.339334
O7	C23	1.201030
O8	C28	1.420965
O8	C26	1.310998
N9	C23	1.369035
N9	H37	1.024153
N10	C23	1.396829
N10	C24	1.364665
N10	H38	1.010066
N11	C25	1.327889
N11	C24	1.324956
N12	C24	1.327845
N12	C26	1.326363
N13	C25	1.326121
N13	C26	1.320148
C14	C15	1.508447
C14	C16	1.399884
C14	C18	1.391872
C15	C17	1.532485
C15	H30	1.091191
C15	H29	1.088758
C16	C19	1.389516
C17	C20	1.506860
C17	H32	1.092456
C17	H31	1.089041
C18	C21	1.384218
C18	H33	1.082528
C19	C22	1.382562
C19	H34	1.079720
C21	C22	1.384190
C21	H35	1.081836
C22	H36	1.081095
C25	C27	1.490090
C27	H39	1.091113
C27	H40	1.088693
C27	H41	1.086054
C28	H44	1.091165
C28	H43	1.090621
C28	H42	1.086031

Total SCF energy

	Value	Units
Total Energy	-1853.85604895	Eh
Nuclear Repulsion	3009.84856489	Eh
Electronic Energy	-4863.70461383	Eh
One Electron Energy	-8530.86965289	Eh
Two Electron Energy	3667.16503905	Eh
Potential Energy	-3701.29528894	Eh
Kinetic Energy	1847.43923999	Eh
Virial Ratio	2.00347335
Dispersion correction	-0.024647612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.56555	20.49517	-1.07038
y	9.29048	-9.31077	-0.02029
z	-4.04413	2.76322	-1.28091
μ [Debye]			4.24325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85604895	Eh
Final Single Point Energy	-1853.88069656
Nuclear Repulsion	3009.84856489	Eh
Dispersion correction	-0.024647612	Eh

Report data

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