Temephos_CONF670_octanol

Title:	Temephos_CONF670_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392334
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF670_octanol
S	0.214135	-3.214654	0.428902
S	-5.917186	-0.649346	2.104123
S	4.463357	2.268058	0.738903
P	-5.587094	0.664282	0.755720
P	5.477322	1.277295	-0.548631
O	-4.507739	0.238999	-0.381435
O	4.655351	0.214402	-1.447954
O	-5.079934	2.049702	1.340050
O	-6.789787	1.118190	-0.183063
O	6.220492	2.099623	-1.690264
O	6.651231	0.350130	-0.007425
C	-1.193354	-2.161749	0.218605
C	1.521652	-2.159213	-0.129704
C	-3.421890	-0.563574	-0.128927
C	3.634020	-0.573244	-0.972420
C	-2.308865	-2.655701	-0.446209
C	2.703312	-2.119336	0.599388
C	-1.211440	-0.867462	0.732554
C	1.413981	-1.413248	-1.300802
C	-3.434509	-1.861313	-0.607445
C	3.768766	-1.339295	0.174058
C	-2.319965	-0.060337	0.547475
C	2.459126	-0.604164	-1.709965
C	-4.900491	3.217467	0.524243
C	-7.580869	0.156725	-0.887916
C	5.587959	3.218221	-2.322329
C	7.548923	0.819382	1.004499
H	-2.303494	-3.659180	-0.851616
H	2.802387	-2.691319	1.512950
H	-0.354874	-0.477164	1.266951
H	0.508000	-1.443947	-1.892201
H	-4.302805	-2.242511	-1.129359
H	4.685351	-1.339457	0.748599
H	-2.321786	0.954649	0.925157
H	2.367364	-0.008729	-2.609465
H	-4.321788	3.921666	1.116535
H	-5.862166	3.665427	0.277374
H	-4.353504	2.996480	-0.392657
H	-8.001462	-0.582585	-0.205166
H	-8.390734	0.704799	-1.362475
H	-6.993790	-0.349806	-1.654621
H	6.260039	3.549042	-3.110013
H	4.631229	2.940210	-2.765821
H	5.435804	4.031635	-1.613280
H	8.255840	0.014305	1.187614
H	8.094004	1.703651	0.673019
H	7.013730	1.046062	1.926541

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	C13	1.770762
S1	C12	1.770271
S2	P4	1.911222
S3	P5	1.915067
P4	O8	1.586834
P4	O9	1.591797
P4	O6	1.624498
P5	O7	1.616836
P5	O11	1.590786
P5	O10	1.591179
O6	C14	1.373664
O7	C15	1.374640
O8	C24	1.435763
O9	C25	1.430749
O10	C26	1.432084
O11	C27	1.431796
C12	C18	1.392713
C12	C16	1.389364
C13	C17	1.389059
C13	C19	1.392669
C14	C22	1.387446
C14	C20	1.383208
C15	C23	1.387553
C15	C21	1.385425
C16	C20	1.387128
C16	H28	1.082291
C17	C21	1.387286
C17	H29	1.082394
C18	C22	1.383666
C18	H30	1.082413
C19	H31	1.082357
C19	C23	1.383604
C20	H32	1.082425
C21	H33	1.081770
C22	H34	1.082979
C23	H35	1.082619
C24	H37	1.089234
C24	H36	1.087016
C24	H38	1.090292
C25	H40	1.086956
C25	H39	1.090699
C25	H41	1.090446
C26	H42	1.087005
C26	H44	1.089745
C26	H43	1.090554
C27	H47	1.089943
C27	H46	1.090378
C27	H45	1.086928

Solvation input


CPCM Dielectric	-0.03394576Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73645323	Eh
Nuclear Repulsion	3280.36263890	Eh
Electronic Energy	-6231.09909213	Eh
One Electron Energy	-10592.17127445	Eh
Two Electron Energy	4361.07218232	Eh
Potential Energy	-5893.31294789	Eh
Kinetic Energy	2942.57649466	Eh
Virial Ratio	2.00277307
Dispersion correction	-0.023765956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.62794	-1.85049	0.77745
y	9.93818	-8.34231	1.59587
z	-8.09788	5.73106	-2.36682
μ [Debye]			7.52006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73645323	Eh
Final Single Point Energy	-2950.76021919
CPCM Dielectric	-0.03394576	Eh
Nuclear Repulsion	3280.3626389	Eh
Dispersion correction	-0.023765956	Eh

Report data

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