prosulfuron_CONF431_gas

Title:	prosulfuron_CONF431_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427162
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_CONF431_gas
S	1.405490	1.719523	1.639715
F	0.268252	-2.746806	0.305720
F	1.940695	-3.676497	-0.679323
F	0.247219	-3.009036	-1.832224
O	1.569313	0.709914	2.663926
O	1.217997	3.101821	2.001751
O	0.104329	2.794620	-0.829034
O	-5.481008	-1.016446	-1.241732
N	0.072772	1.173117	0.770809
N	-1.637001	1.362828	-0.802904
N	-2.117450	-0.343378	0.704290
N	-3.571483	0.200024	-1.063652
N	-4.121313	-1.534565	0.439283
C	3.193401	0.406028	-0.055664
C	2.574045	-0.944690	0.197937
C	2.728876	1.622550	0.453776
C	1.676364	-1.347190	-0.974923
C	4.285655	0.460443	-0.917207
C	3.317112	2.831421	0.103607
C	1.034177	-2.697721	-0.795121
C	4.887554	1.657455	-1.265101
C	4.398910	2.849604	-0.757631
C	-0.431785	1.857153	-0.301004
C	-2.459433	0.367310	-0.357343
C	-2.992492	-1.287278	1.067530
C	-4.356052	-0.763234	-0.619392
C	-2.649630	-2.101832	2.265617
C	-5.819624	-0.235908	-2.378825
H	3.380641	-1.672448	0.306201
H	2.020893	-0.966543	1.132311
H	0.882799	-0.611729	-1.113172
H	2.249842	-1.365002	-1.904479
H	4.675607	-0.467484	-1.319287
H	2.925084	3.755692	0.501504
H	5.738541	1.656688	-1.933188
H	4.854884	3.791830	-1.028060
H	-0.488371	0.413870	1.175910
H	-1.978449	1.869153	-1.606874
H	-1.757245	-2.695532	2.068169
H	-2.419422	-1.454378	3.111462
H	-3.467882	-2.766228	2.525605
H	-5.078651	-0.336904	-3.171819
H	-5.919854	0.819821	-2.126485
H	-6.775589	-0.620363	-2.722521

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	1.779664
S1	N9	1.682170
S1	O5	1.447466
S1	O6	1.441170
F2	C20	1.341977
F3	C20	1.339099
F4	C20	1.338582
O7	C23	1.202114
O8	C28	1.420169
O8	C26	1.310324
N9	C23	1.367942
N9	H37	1.027348
N10	C23	1.395997
N10	C24	1.366007
N10	H38	1.009614
N11	C25	1.337381
N11	C24	1.322533
N12	C24	1.327973
N12	C26	1.319387
N13	C26	1.330732
N13	C25	1.315326
C14	C15	1.507433
C14	C16	1.398298
C14	C18	1.392205
C15	C17	1.530829
C15	H29	1.091765
C15	H30	1.086052
C16	C19	1.389248
C17	C20	1.506209
C17	H32	1.092368
C17	H31	1.090762
C18	C21	1.384251
C18	H33	1.083872
C19	C22	1.382877
C19	H34	1.079947
C21	C22	1.384745
C21	H35	1.081906
C22	H36	1.081126
C25	C27	1.488780
C27	H39	1.089870
C27	H40	1.089792
C27	H41	1.085611
C28	H43	1.090085
C28	H42	1.089991
C28	H44	1.086187

Total SCF energy

	Value	Units
Total Energy	-1853.85844485	Eh
Nuclear Repulsion	3074.25501425	Eh
Electronic Energy	-4928.11345910	Eh
One Electron Energy	-8659.83520459	Eh
Two Electron Energy	3731.72174549	Eh
Potential Energy	-3701.30145151	Eh
Kinetic Energy	1847.44300666	Eh
Virial Ratio	2.00347260
Dispersion correction	-0.025124738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.57782	3.34960	-0.22822
y	7.90834	-8.17260	-0.26426
z	-3.53538	1.82696	-1.70842
μ [Debye]			4.43223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85844485	Eh
Final Single Point Energy	-1853.88356959
Nuclear Repulsion	3074.25501425	Eh
Dispersion correction	-0.025124738	Eh

Report data

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