prosulfuron_CONF507_octanol

Title:	prosulfuron_CONF507_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427055
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_CONF507_octanol
S	0.993020	1.420229	1.536892
F	0.832002	-3.244626	-1.508022
F	1.984502	-3.812222	0.215423
F	2.709224	-4.268022	-1.758668
O	1.009836	0.221995	2.356847
O	0.827662	2.706379	2.182113
O	-0.033564	3.049056	-0.728094
O	-3.517287	-1.731497	1.417738
N	-0.284418	1.151746	0.493849
N	-1.959022	1.890367	-0.943492
N	-4.114479	1.193640	-1.174176
N	-2.667504	0.039591	0.272649
N	-4.908206	-0.635943	0.071067
C	2.857897	0.389681	-0.261349
C	2.125090	-0.930162	-0.272847
C	2.419861	1.494577	0.488448
C	2.814117	-2.016507	-1.089342
C	4.010089	0.580393	-1.018148
C	3.096810	2.707220	0.484200
C	2.084816	-3.329290	-1.032973
C	4.697229	1.786083	-1.026713
C	4.245619	2.853974	-0.273532
C	-0.705493	2.098726	-0.402360
C	-2.942029	1.003920	-0.596427
C	-5.071991	0.348091	-0.800365
C	-3.686958	-0.748872	0.569013
C	-6.424176	0.554352	-1.382326
C	-2.230981	-1.927475	2.006229
H	2.003264	-1.274105	0.753864
H	1.119684	-0.763545	-0.668495
H	2.891284	-1.730330	-2.139941
H	3.828306	-2.190513	-0.723380
H	4.398068	-0.225967	-1.623493
H	2.736231	3.542435	1.066500
H	5.590334	1.882801	-1.629740
H	4.773621	3.797468	-0.273581
H	-0.946496	0.407716	0.748825
H	-2.237778	2.587564	-1.622900
H	-6.359330	0.776672	-2.446367
H	-7.060269	-0.313016	-1.226405
H	-6.897209	1.414835	-0.903423
H	-1.923394	-1.064053	2.596223
H	-1.477082	-2.154412	1.251611
H	-2.338543	-2.784410	2.665039

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	1.772184
S1	N9	1.670889
S1	O5	1.452024
S1	O6	1.448391
F2	C20	1.342528
F3	C20	1.342304
F4	C20	1.340797
O7	C23	1.208602
O8	C28	1.428045
O8	C26	1.309456
N9	C23	1.370134
N9	H37	1.028076
N10	C23	1.381149
N10	C24	1.368410
N10	H38	1.012612
N11	C25	1.330983
N11	C24	1.320767
N12	C24	1.326871
N12	C26	1.322419
N13	C25	1.324591
N13	C26	1.323688
C14	C15	1.509677
C14	C16	1.405299
C14	C18	1.391640
C15	C17	1.523669
C15	H30	1.093224
C15	H29	1.089621
C16	C19	1.388806
C17	C20	1.502816
C17	H32	1.092147
C17	H31	1.091609
C18	C21	1.387776
C18	H33	1.080364
C19	C22	1.384000
C19	H34	1.080127
C21	C22	1.382615
C21	H35	1.081958
C22	H36	1.081188
C25	C27	1.486481
C27	H41	1.092492
C27	H39	1.088951
C27	H40	1.086855
C28	H43	1.090556
C28	H42	1.090046
C28	H44	1.086249

Solvation input


CPCM Dielectric	-0.04012469Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88854218	Eh
Nuclear Repulsion	3009.64771064	Eh
Electronic Energy	-4863.53625282	Eh
One Electron Energy	-8530.57103534	Eh
Two Electron Energy	3667.03478253	Eh
Potential Energy	-3701.27164634	Eh
Kinetic Energy	1847.38310417	Eh
Virial Ratio	2.00352143
Dispersion correction	-0.023496907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.02891	7.51985	0.49095
y	12.04308	-12.31928	-0.27620
z	-0.99034	-0.85280	-1.84314
μ [Debye]			4.89880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88854218	Eh
Final Single Point Energy	-1853.91203908
CPCM Dielectric	-0.04012469	Eh
Nuclear Repulsion	3009.64771064	Eh
Dispersion correction	-0.023496907	Eh

Report data

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