cinosulfuron_CONF341_octanol

Title:	cinosulfuron_CONF341_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426772
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF341_octanol
S	-2.437678	-1.461692	0.755702
O	-1.478711	1.259296	1.085427
O	-2.095215	-1.378553	2.160556
O	-3.196611	-2.598053	0.278400
O	1.432920	3.191094	1.977586
O	-1.805640	-1.428616	-2.126675
O	4.876074	-0.312706	-2.123085
O	2.943780	-0.957852	1.877349
N	-0.957735	-1.419653	-0.022252
N	0.417794	-1.153558	-1.885505
N	1.676233	-1.056947	0.063047
N	2.644357	-0.738744	-2.058291
N	3.982473	-0.626049	-0.119901
C	-3.244169	0.008415	0.216137
C	-2.653853	1.257577	0.454919
C	-4.463643	-0.098789	-0.435515
C	-3.312215	2.398450	0.005469
C	-0.727691	2.461388	1.178678
C	-5.119989	1.044362	-0.857199
C	-4.535730	2.282710	-0.636873
C	0.535492	2.111405	1.951753
C	-0.856946	-1.346417	-1.380784
C	1.614671	-0.980470	-1.254018
C	2.262592	3.272476	0.843243
C	3.793162	-0.567723	-1.434970
C	2.894370	-0.877458	0.572569
C	4.784182	-0.211119	-3.544642
C	4.201598	-0.783490	2.531701
H	-4.899072	-1.070837	-0.619269
H	-2.885848	3.380917	0.153061
H	-0.112419	-1.301700	0.547126
H	-1.289009	3.234588	1.710933
H	-0.494873	2.834489	0.175784
H	-6.072673	0.965863	-1.361564
H	-5.035026	3.182130	-0.972386
H	0.276155	1.874814	2.985896
H	0.996541	1.214467	1.519715
H	0.454265	-1.093888	-2.895390
H	2.907224	4.142361	0.964745
H	2.905269	2.389072	0.741441
H	1.707134	3.392818	-0.092986
H	5.792825	0.002363	-3.886691
H	4.121833	0.600479	-3.843879
H	4.440468	-1.143555	-3.990769
H	3.995733	-0.898315	3.592001
H	4.612945	0.208721	2.348978
H	4.922270	-1.537714	2.218105

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	C14	1.761469
S1	N9	1.672486
S1	O3	1.448381
S1	O4	1.447450
O2	C18	1.420476
O2	C15	1.333605
O5	C24	1.407733
O5	C21	1.404198
O6	C22	1.209599
O7	C27	1.428142
O7	C25	1.308142
O8	C28	1.428525
O8	C26	1.308188
N9	C22	1.364233
N9	H31	1.025994
N10	C22	1.384522
N10	C23	1.364276
N10	H38	1.012303
N11	C26	1.332549
N11	C23	1.320719
N12	C23	1.328736
N12	C25	1.318154
N13	C25	1.329905
N13	C26	1.314036
C14	C15	1.402104
C14	C16	1.386816
C15	C17	1.391775
C16	C19	1.383980
C16	H29	1.080852
C17	C20	1.386718
C17	H30	1.081117
C18	C21	1.521764
C18	H33	1.095082
C18	H32	1.093715
C19	C20	1.386870
C19	H34	1.080811
C20	H35	1.082045
C21	H37	1.097142
C21	H36	1.092100
C24	H40	1.097178
C24	H41	1.095235
C24	H39	1.089501
C27	H43	1.089468
C27	H44	1.089314
C27	H42	1.086247
C28	H46	1.089531
C28	H47	1.089295
C28	H45	1.086187

Solvation input


CPCM Dielectric	-0.04848662Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75198913	Eh
Nuclear Repulsion	3070.18584486	Eh
Electronic Energy	-4851.93783399	Eh
One Electron Energy	-8547.08738093	Eh
Two Electron Energy	3695.14954694	Eh
Potential Energy	-3557.05031692	Eh
Kinetic Energy	1775.29832778	Eh
Virial Ratio	2.00363525
Dispersion correction	-0.025683841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.46122	-12.68239	2.77883
y	19.62498	-16.78080	2.84418
z	-0.47474	-1.34928	-1.82402
μ [Debye]			11.11969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75198913	Eh
Final Single Point Energy	-1781.77767297
CPCM Dielectric	-0.04848662	Eh
Nuclear Repulsion	3070.18584486	Eh
Dispersion correction	-0.025683841	Eh

Report data

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