prosulfuron_CONF454_gas

Title:	prosulfuron_CONF454_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427148
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_CONF454_gas
S	0.265662	-1.038863	0.671430
F	5.013958	-1.282647	0.317227
F	5.525713	-1.584276	-1.751785
F	5.488674	-3.256686	-0.394164
O	0.486030	-2.281839	-0.025261
O	-0.017992	-1.034930	2.092202
O	-0.454529	-0.152990	-2.139940
O	-4.577015	0.969637	2.505910
N	-1.090268	-0.268279	0.044047
N	-2.461732	0.699761	-1.564593
N	-4.486886	1.720576	-1.378552
N	-3.465163	0.802981	0.530915
N	-5.556234	1.861418	0.714999
C	2.507560	0.001290	-0.683941
C	2.652443	-1.172637	-1.618458
C	1.563667	0.132473	0.339835
C	3.408375	-2.373009	-1.041238
C	3.409811	1.055897	-0.832235
C	1.547557	1.243296	1.181947
C	4.857301	-2.119981	-0.715923
C	3.392687	2.168513	-0.013940
C	2.460517	2.262973	1.007907
C	-1.258534	0.057456	-1.269011
C	-3.502186	1.082480	-0.767342
C	-5.489614	2.091247	-0.587538
C	-4.521579	1.210624	1.219408
C	-6.637274	2.797002	-1.223991
C	-3.508280	0.261703	3.121584
H	1.680761	-1.521667	-1.953123
H	3.165350	-0.823567	-2.515621
H	2.913574	-2.745326	-0.144657
H	3.370659	-3.182969	-1.772808
H	4.151630	0.991104	-1.617740
H	0.821353	1.309630	1.980156
H	4.113972	2.959697	-0.169303
H	2.443658	3.121714	1.664637
H	-1.835687	-0.028438	0.703674
H	-2.565623	0.946877	-2.538307
H	-7.338191	2.060615	-1.622348
H	-7.169552	3.403179	-0.496021
H	-6.301890	3.411073	-2.056435
H	-3.376108	-0.731438	2.691139
H	-3.785960	0.164532	4.166819
H	-2.565411	0.805333	3.050301

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	1.779551
S1	N9	1.681058
S1	O6	1.448816
S1	O5	1.441849
F2	C20	1.339055
F3	C20	1.344159
F4	C20	1.339500
O7	C23	1.203839
O8	C28	1.422118
O8	C26	1.310052
N9	C23	1.363282
N9	H37	1.023856
N10	C23	1.395568
N10	C24	1.365514
N10	H38	1.009940
N11	C25	1.329874
N11	C24	1.323019
N12	C24	1.328519
N12	C26	1.325221
N13	C25	1.324335
N13	C26	1.322298
C14	C15	1.507454
C14	C16	1.398664
C14	C18	1.395795
C15	C17	1.531505
C15	H30	1.090791
C15	H29	1.085352
C16	C19	1.394037
C17	C20	1.506400
C17	H32	1.092086
C17	H31	1.089635
C18	C21	1.381237
C18	H33	1.082364
C19	C22	1.379684
C19	H34	1.081161
C21	C22	1.386375
C21	H35	1.081833
C22	H36	1.081210
C25	C27	1.490062
C27	H39	1.091897
C27	H41	1.087441
C27	H40	1.086605
C28	H44	1.090696
C28	H42	1.090450
C28	H43	1.085847

Total SCF energy

	Value	Units
Total Energy	-1853.85650552	Eh
Nuclear Repulsion	2985.58043830	Eh
Electronic Energy	-4839.43694382	Eh
One Electron Energy	-8482.73854653	Eh
Two Electron Energy	3643.30160271	Eh
Potential Energy	-3701.29462154	Eh
Kinetic Energy	1847.43811602	Eh
Virial Ratio	2.00347421
Dispersion correction	-0.024376874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.51703	25.28547	-1.23156
y	15.42564	-13.83047	1.59517
z	1.71763	-1.88750	-0.16987
μ [Debye]			5.14056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85650552	Eh
Final Single Point Energy	-1853.8808824
Nuclear Repulsion	2985.5804383	Eh
Dispersion correction	-0.024376874	Eh

Report data

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