prosulfuron_CONF459_octanol

Title:	prosulfuron_CONF459_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427079
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_CONF459_octanol
S	1.332494	1.706196	1.518568
F	1.169988	-0.897098	-1.652511
F	0.069625	-2.089101	-0.239869
F	1.016512	-3.026810	-1.928656
O	1.419169	0.895204	2.719527
O	1.170335	3.137941	1.659564
O	0.205856	2.438532	-1.101537
O	-5.473442	-1.257038	-1.281016
N	0.018471	1.073158	0.703142
N	-1.601001	1.098944	-0.971647
N	-2.215037	-0.349467	0.740318
N	-3.551685	-0.049355	-1.169235
N	-4.211509	-1.555294	0.521586
C	3.222708	0.111542	0.225845
C	2.695995	-1.172429	0.825096
C	2.710384	1.395754	0.443640
C	2.422523	-2.282899	-0.190138
C	4.348126	0.024651	-0.593004
C	3.274862	2.523401	-0.147222
C	1.175882	-2.071384	-1.000680
C	4.919455	1.137041	-1.184614
C	4.378801	2.394756	-0.967450
C	-0.407385	1.597798	-0.485627
C	-2.477444	0.200989	-0.432731
C	-3.116807	-1.230612	1.178750
C	-4.377360	-0.930153	-0.642536
C	-2.844932	-1.872768	2.490819
C	-5.747351	-0.643354	-2.540320
H	3.459371	-1.548094	1.509578
H	1.816649	-1.023335	1.443215
H	3.260238	-2.417794	-0.874684
H	2.309870	-3.227225	0.345191
H	4.798532	-0.944142	-0.769023
H	2.857758	3.503735	0.029182
H	5.790707	1.018759	-1.815120
H	4.812946	3.271700	-1.427417
H	-0.595983	0.400083	1.184958
H	-1.874929	1.485425	-1.866236
H	-1.860420	-2.341626	2.485414
H	-2.833630	-1.119391	3.280208
H	-3.596751	-2.620106	2.728553
H	-4.969845	-0.864364	-3.271092
H	-5.856466	0.436512	-2.443197
H	-6.688077	-1.071497	-2.875027

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	1.774944
S1	N9	1.671022
S1	O5	1.451731
S1	O6	1.447781
F2	C20	1.343081
F3	C20	1.342740
F4	C20	1.341409
O7	C23	1.209233
O8	C28	1.427404
O8	C26	1.309926
N9	C23	1.367396
N9	H37	1.030888
N10	C23	1.381951
N10	C24	1.365616
N10	H38	1.012272
N11	C25	1.334851
N11	C24	1.322083
N12	C24	1.326312
N12	C26	1.317177
N13	C26	1.331724
N13	C25	1.317443
C14	C15	1.511658
C14	C16	1.399682
C14	C18	1.394500
C15	C17	1.529258
C15	H29	1.091963
C15	H30	1.085150
C16	C19	1.392602
C17	C20	1.501942
C17	H32	1.091338
C17	H31	1.090214
C18	C21	1.383413
C18	H33	1.082778
C19	C22	1.381305
C19	H34	1.079884
C21	C22	1.386115
C21	H35	1.081947
C22	H36	1.081241
C25	C27	1.485869
C27	H40	1.091256
C27	H39	1.090468
C27	H41	1.086399
C28	H43	1.089702
C28	H42	1.089674
C28	H44	1.086416

Solvation input


CPCM Dielectric	-0.04154350Eh
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	-1853.88723387	Eh
Nuclear Repulsion	3132.12202541	Eh
Electronic Energy	-4986.00925928	Eh
One Electron Energy	-8777.04107007	Eh
Two Electron Energy	3791.03181080	Eh
Potential Energy	-3701.28815346	Eh
Kinetic Energy	1847.40091959	Eh
Virial Ratio	2.00351105
Dispersion correction	-0.025561534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.56730	1.98888	0.42158
y	-1.31791	-0.73278	-2.05068
z	2.30246	-3.79952	-1.49707
μ [Debye]			6.54198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88723387	Eh
Final Single Point Energy	-1853.9127954
CPCM Dielectric	-0.0415435	Eh
Nuclear Repulsion	3132.12202541	Eh
Dispersion correction	-0.025561534	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License