prosulfuron_CONF433_gas

Title:	prosulfuron_CONF433_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427160
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_CONF433_gas
S	1.099865	2.397971	-0.899702
F	1.763204	-3.429700	-1.587714
F	-0.021536	-2.227234	-1.603078
F	0.424721	-3.467138	0.100529
O	0.929136	3.772189	-0.500714
O	0.966695	2.016425	-2.289547
O	0.464077	2.068170	2.003013
O	-5.023506	-1.899883	1.809571
N	-0.040994	1.434056	-0.126029
N	-1.308818	0.710182	1.690943
N	-2.236111	-0.069189	-0.296125
N	-3.167078	-0.591583	1.800421
N	-4.161902	-1.404402	-0.179289
C	3.120683	0.516679	-0.486226
C	2.363976	-0.576535	-1.196732
C	2.643096	1.807091	-0.238561
C	1.733390	-1.532013	-0.180675
C	4.378349	0.202358	0.021579
C	3.379329	2.728086	0.496036
C	0.975530	-2.666042	-0.819702
C	5.126587	1.114539	0.745612
C	4.623833	2.381591	0.989598
C	-0.234820	1.472069	1.227218
C	-2.263544	-0.004299	1.024435
C	-3.218833	-0.784248	-0.854539
C	-4.083230	-1.276543	1.143020
C	-3.231280	-0.869711	-2.340800
C	-5.021307	-1.815921	3.227245
H	1.611636	-0.175396	-1.869393
H	3.069671	-1.125004	-1.823725
H	2.502246	-1.960738	0.466043
H	1.046906	-0.990985	0.471523
H	4.780076	-0.786860	-0.164802
H	2.975919	3.711977	0.684411
H	6.102413	0.833413	1.118810
H	5.194673	3.100405	1.560842
H	-0.725098	0.933658	-0.706576
H	-1.415232	0.729844	2.694755
H	-2.334166	-1.379183	-2.691864
H	-4.107038	-1.409368	-2.687671
H	-3.220259	0.128892	-2.777512
H	-4.108342	-2.231888	3.653581
H	-5.875846	-2.400620	3.555428
H	-5.129627	-0.786572	3.569446

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	1.779834
S1	N9	1.682041
S1	O6	1.447405
S1	O5	1.441116
F2	C20	1.339196
F3	C20	1.341779
F4	C20	1.338645
O7	C23	1.202352
O8	C28	1.420160
O8	C26	1.310329
N9	C23	1.367586
N9	H37	1.027342
N10	C23	1.396060
N10	C24	1.366096
N10	H38	1.009628
N11	C25	1.337489
N11	C24	1.322438
N12	C24	1.327942
N12	C26	1.319349
N13	C26	1.330804
N13	C25	1.315269
C14	C15	1.507495
C14	C16	1.398067
C14	C18	1.392260
C15	C17	1.530669
C15	H30	1.091762
C15	H29	1.086002
C16	C19	1.389210
C17	C20	1.506230
C17	H31	1.092332
C17	H32	1.090566
C18	C21	1.384254
C18	H33	1.083824
C19	C22	1.382914
C19	H34	1.079938
C21	C22	1.384815
C21	H35	1.081917
C22	H36	1.081144
C25	C27	1.488768
C27	H41	1.089976
C27	H39	1.089780
C27	H40	1.085588
C28	H44	1.090135
C28	H42	1.090090
C28	H43	1.086192

Total SCF energy

	Value	Units
Total Energy	-1853.85810418	Eh
Nuclear Repulsion	3080.31115192	Eh
Electronic Energy	-4934.16925610	Eh
One Electron Energy	-8671.92720022	Eh
Two Electron Energy	3737.75794412	Eh
Potential Energy	-3701.29980993	Eh
Kinetic Energy	1847.44170575	Eh
Virial Ratio	2.00347313
Dispersion correction	-0.025288788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93709	2.10097	0.16388
y	4.76846	-5.86477	-1.09631
z	7.44153	-6.07713	1.36440
μ [Debye]			4.46832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85810418	Eh
Final Single Point Energy	-1853.88339297
Nuclear Repulsion	3080.31115192	Eh
Dispersion correction	-0.025288788	Eh

Report data

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