Tebupirimfos_CONF362_octanol

Title:	Tebupirimfos_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393000
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF362_octanol
S	1.875725	0.483756	2.355905
P	1.964329	-0.273395	0.600747
O	1.875171	0.732187	-0.629088
O	0.768195	-1.301092	0.191800
O	3.231994	-1.197969	0.393543
N	-2.621813	-0.445848	1.097497
N	-2.318828	-0.057178	-1.198717
C	-4.501566	0.396519	-0.236643
C	-5.239790	-0.614215	-1.123232
C	-4.530531	1.773599	-0.909114
C	-5.201187	0.483539	1.116555
C	-3.060564	-0.058293	-0.092111
C	2.355686	2.101483	-0.601357
C	-0.524882	-0.859304	0.102734
C	-1.361807	-0.844812	1.200571
C	-1.061521	-0.448837	-1.106515
C	3.867892	2.126253	-0.644260
C	1.715878	2.789959	-1.784640
C	3.545492	-1.889647	-0.840261
C	3.200162	-3.353901	-0.739859
H	-5.240551	-1.612184	-0.679998
H	-4.789997	-0.686760	-2.114117
H	-6.280502	-0.309766	-1.251836
H	-4.078700	1.750890	-1.900578
H	-5.562371	2.112090	-1.022031
H	-4.002136	2.522303	-0.315186
H	-4.706363	1.184652	1.790015
H	-5.249800	-0.482374	1.619713
H	-6.226209	0.831697	0.974549
H	2.002755	2.560278	0.326305
H	-1.015195	-1.171282	2.175246
H	-0.464767	-0.451477	-2.013013
H	4.310759	1.668045	0.241446
H	4.247752	1.612561	-1.529083
H	4.214384	3.159514	-0.679731
H	1.991692	3.844555	-1.786492
H	0.627669	2.731601	-1.737901
H	2.047245	2.354117	-2.728688
H	3.040886	-1.421488	-1.687273
H	4.616664	-1.750995	-0.980724
H	3.553400	-3.861343	-1.638605
H	3.686054	-3.821458	0.116717
H	2.126170	-3.520328	-0.666338

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	P2	1.913559
P2	O5	1.582639
P2	O4	1.629152
P2	O3	1.591112
O3	C13	1.451425
O4	C14	1.369364
O5	C19	1.448783
N6	C15	1.325674
N6	C12	1.325846
N7	C12	1.332198
N7	C16	1.320121
C8	C12	1.517969
C8	C11	1.525840
C8	C10	1.532777
C8	C9	1.533818
C9	H23	1.091929
C9	H22	1.090610
C9	H21	1.091970
C10	H24	1.089802
C10	H25	1.091797
C10	H26	1.092021
C11	H27	1.090852
C11	H29	1.091810
C11	H28	1.090192
C13	C17	1.513017
C13	H30	1.093439
C13	C18	1.511129
C14	C15	1.380543
C14	C16	1.385189
C15	H31	1.084764
C16	H32	1.085293
C17	H33	1.091128
C17	H35	1.090387
C17	H34	1.091368
C18	H37	1.090775
C18	H38	1.091324
C18	H36	1.090069
C19	H40	1.089203
C19	H39	1.091435
C19	C20	1.507771
C20	H43	1.089294
C20	H41	1.090880
C20	H42	1.090148

Solvation input


CPCM Dielectric	-0.02077648Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19674773	Eh
Nuclear Repulsion	2013.61371364	Eh
Electronic Energy	-3597.81046138	Eh
One Electron Energy	-6176.08085631	Eh
Two Electron Energy	2578.27039493	Eh
Potential Energy	-3163.10636457	Eh
Kinetic Energy	1578.90961684	Eh
Virial Ratio	2.00334860
Dispersion correction	-0.021411953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.52733	13.66855	1.14122
y	7.10875	-7.10718	0.00157
z	-15.68590	13.48949	-2.19641
μ [Debye]			6.29145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19674773	Eh
Final Single Point Energy	-1584.21815969
CPCM Dielectric	-0.02077648	Eh
Nuclear Repulsion	2013.61371364	Eh
Dispersion correction	-0.021411953	Eh

Report data

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