Temephos_CONF63_octanol

Title:	Temephos_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392355
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_CONF63_octanol
S	0.128531	-2.718938	0.706233
S	-6.258777	-0.610626	1.620946
S	5.228069	1.748566	1.262405
P	-6.033978	0.450839	0.044443
P	5.984019	0.968469	-0.315322
O	-4.510680	0.772016	-0.394429
O	5.000226	0.043102	-1.205108
O	-6.650241	1.919070	0.059333
O	-6.606592	-0.121947	-1.325030
O	6.553600	1.964519	-1.420920
O	7.211971	-0.027424	-0.134680
C	-1.225289	-1.640031	0.339209
C	1.544769	-1.821644	0.137434
C	-3.445441	-0.059891	-0.145430
C	3.868453	-0.574301	-0.723006
C	-1.320503	-0.374385	0.912016
C	1.501946	-0.910950	-0.913285
C	-2.249986	-2.103568	-0.476590
C	2.764317	-2.106022	0.745732
C	-2.426795	0.419482	0.664763
C	2.660220	-0.274636	-1.330255
C	-3.369044	-1.318594	-0.716152
C	3.929567	-1.494791	0.310314
C	-6.544529	2.742328	1.225857
C	-7.922115	-0.684753	-1.389503
C	5.823762	3.137717	-1.793886
C	8.316385	0.320235	0.708200
H	-0.534883	-0.006131	1.558625
H	0.568588	-0.682765	-1.410653
H	-2.180998	-3.080679	-0.935903
H	2.815629	-2.806142	1.570157
H	-2.503970	1.403662	1.108381
H	2.622837	0.443616	-2.139466
H	-4.157740	-1.685401	-1.359934
H	4.871721	-1.740444	0.783167
H	-5.504231	2.892583	1.516294
H	-7.093762	2.308600	2.061140
H	-6.982659	3.702716	0.967756
H	-8.682226	0.056844	-1.143937
H	-8.066915	-1.016676	-2.413901
H	-8.016904	-1.538431	-0.718307
H	4.843070	2.884717	-2.197969
H	5.702317	3.810186	-0.944820
H	6.407329	3.633537	-2.564714
H	8.814391	1.224612	0.358326
H	7.993254	0.459254	1.739749
H	9.014959	-0.510687	0.661180

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	1.770423
S1	C12	1.769626
S2	P4	1.913793
S3	P5	1.915525
P4	O6	1.617467
P4	O8	1.592389
P4	O9	1.591046
P5	O7	1.617366
P5	O10	1.593388
P5	O11	1.591320
O6	C14	1.374338
O7	C15	1.376415
O8	C24	1.431680
O9	C25	1.432309
O10	C26	1.431140
O11	C27	1.432147
C12	C18	1.389388
C12	C16	1.392492
C13	C19	1.392191
C13	C17	1.391117
C14	C20	1.387030
C14	C22	1.384158
C15	C21	1.385055
C15	C23	1.385203
C16	C20	1.383922
C16	H28	1.082087
C17	C21	1.385770
C17	H29	1.081943
C18	C22	1.387755
C18	H30	1.081884
C19	C23	1.386001
C19	H31	1.082810
C20	H32	1.082295
C21	H33	1.082638
C22	H34	1.082148
C23	H35	1.082400
C24	H38	1.086701
C24	H36	1.090482
C24	H37	1.089713
C25	H41	1.090071
C25	H40	1.086523
C25	H39	1.089971
C26	H43	1.089897
C26	H44	1.086537
C26	H42	1.090435
C27	H46	1.089878
C27	H45	1.090101
C27	H47	1.086576

Solvation input


CPCM Dielectric	-0.03214319Eh
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	-2950.73645171	Eh
Nuclear Repulsion	3239.48468963	Eh
Electronic Energy	-6190.22114134	Eh
One Electron Energy	-10510.61804276	Eh
Two Electron Energy	4320.39690142	Eh
Potential Energy	-5893.29822350	Eh
Kinetic Energy	2942.56177179	Eh
Virial Ratio	2.00277808
Dispersion correction	-0.023045435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28314	0.19385	-0.08929
y	8.18088	-6.81177	1.36911
z	-3.32710	2.15755	-1.16955
μ [Debye]			4.58249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73645171	Eh
Final Single Point Energy	-2950.75949714
CPCM Dielectric	-0.03214319	Eh
Nuclear Repulsion	3239.48468963	Eh
Dispersion correction	-0.023045435	Eh

Report data

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