prosulfuron_CONF504_gas

Title:	prosulfuron_CONF504_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427125
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_CONF504_gas
S	1.196657	1.579741	1.745876
F	0.029047	-2.824649	-1.251776
F	1.311007	-3.689562	0.244233
F	1.632718	-4.138426	-1.838031
O	1.215921	0.363982	2.533792
O	1.233342	2.869425	2.385398
O	-0.026547	3.314688	-0.396986
O	-3.045037	-1.993963	1.225396
N	-0.217922	1.422931	0.859180
N	-1.848074	2.012270	-0.690282
N	-3.770626	0.963129	-1.301149
N	-2.377011	-0.016751	0.321307
N	-4.371676	-1.088336	-0.314402
C	2.726412	0.375431	-0.255384
C	1.898395	-0.878926	-0.116646
C	2.468616	1.528568	0.503127
C	2.233723	-1.983123	-1.110907
C	3.780901	0.450522	-1.158103
C	3.210691	2.689387	0.350742
C	1.300966	-3.162311	-0.987523
C	4.539745	1.602742	-1.307619
C	4.255183	2.727460	-0.557622
C	-0.633732	2.328136	-0.078778
C	-2.688230	0.945156	-0.542545
C	-4.580170	-0.081840	-1.147042
C	-3.257271	-1.005125	0.394967
C	-5.823148	-0.102784	-1.968727
C	-1.861776	-1.997521	2.013999
H	2.002900	-1.258359	0.899819
H	0.845772	-0.613090	-0.235437
H	2.167965	-1.618880	-2.138907
H	3.252276	-2.348301	-0.961421
H	4.029917	-0.406084	-1.768626
H	2.969146	3.563915	0.936705
H	5.353539	1.614424	-2.020500
H	4.834172	3.632635	-0.676199
H	-0.810841	0.609391	1.048175
H	-2.151366	2.692705	-1.372159
H	-6.522733	0.645602	-1.592633
H	-5.602428	0.159375	-3.002081
H	-6.300329	-1.077266	-1.924629
H	-1.796525	-1.119755	2.657748
H	-0.966531	-2.056241	1.395234
H	-1.925097	-2.889008	2.630714

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	1.779023
S1	N9	1.676858
S1	O5	1.448880
S1	O6	1.440007
F2	C20	1.342246
F3	C20	1.339895
F4	C20	1.336497
O7	C23	1.201339
O8	C28	1.421975
O8	C26	1.308608
N9	C23	1.368232
N9	H37	1.024265
N10	C23	1.395828
N10	C24	1.366170
N10	H38	1.009918
N11	C25	1.330816
N11	C24	1.321887
N12	C24	1.329798
N12	C26	1.325582
N13	C26	1.323642
N13	C25	1.322798
C14	C15	1.509395
C14	C16	1.404109
C14	C18	1.390139
C15	C17	1.523237
C15	H30	1.092152
C15	H29	1.089996
C16	C19	1.386145
C17	C20	1.508557
C17	H31	1.092603
C17	H32	1.092315
C18	C21	1.387736
C18	H33	1.080982
C19	C22	1.384752
C19	H34	1.080044
C21	C22	1.381471
C21	H35	1.081941
C22	H36	1.081032
C25	C27	1.490168
C27	H39	1.091305
C27	H40	1.088699
C27	H41	1.085938
C28	H42	1.090479
C28	H43	1.089854
C28	H44	1.085862

Total SCF energy

	Value	Units
Total Energy	-1853.85661927	Eh
Nuclear Repulsion	3069.55863621	Eh
Electronic Energy	-4923.41525548	Eh
One Electron Energy	-8650.01844411	Eh
Two Electron Energy	3726.60318863	Eh
Potential Energy	-3701.28643798	Eh
Kinetic Energy	1847.42981871	Eh
Virial Ratio	2.00347878
Dispersion correction	-0.025059403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.41724	3.71407	0.29683
y	9.23389	-9.56488	-0.33099
z	-3.08812	1.71001	-1.37811
μ [Debye]			3.68065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85661927	Eh
Final Single Point Energy	-1853.88167867
Nuclear Repulsion	3069.55863621	Eh
Dispersion correction	-0.025059403	Eh

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