Cadusafos_CONF222_gas

Title:	Cadusafos_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387148
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF222_gas
S	1.291895	0.372399	1.241954
S	-0.902487	-0.633922	-1.144379
P	-0.576434	0.726132	0.405180
O	-0.394296	2.067142	-0.460437
O	-1.607283	0.737202	1.462070
C	2.420692	0.356887	-0.219412
C	-1.342373	-2.138052	-0.169635
C	3.466009	-0.737468	-0.009609
C	-2.463076	-2.869073	-0.903768
C	3.016306	1.735289	-0.449490
C	-0.117060	-3.009528	0.038600
C	4.367294	-0.554390	1.202866
C	-3.773185	-2.100775	-0.975155
C	-1.436402	3.056431	-0.487319
C	-2.634914	2.622555	-1.301195
H	1.811413	0.069403	-1.079685
H	-1.722722	-1.787465	0.792565
H	4.078851	-0.773875	-0.915722
H	2.956414	-1.701446	0.052196
H	-2.126319	-3.143385	-1.908254
H	-2.624777	-3.813612	-0.375173
H	3.712563	1.704696	-1.290638
H	3.560038	2.093695	0.423756
H	2.241746	2.463111	-0.679943
H	0.657298	-2.474709	0.586677
H	0.299968	-3.340031	-0.913287
H	-0.382917	-3.896797	0.617016
H	4.944067	0.368741	1.149014
H	5.078998	-1.376542	1.274238
H	3.798460	-0.538241	2.133682
H	-4.549713	-2.703313	-1.445873
H	-3.669749	-1.181927	-1.551327
H	-4.121870	-1.826149	0.021109
H	-0.969787	3.938227	-0.925016
H	-1.733118	3.305772	0.532986
H	-3.344381	3.448398	-1.364190
H	-2.350098	2.343652	-2.315063
H	-3.147610	1.778666	-0.841037

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	C6	1.846622
S1	P3	2.077492
S2	P3	2.087388
S2	C7	1.845544
P3	O4	1.606479
P3	O5	1.476411
O4	C14	1.437150
C6	C10	1.519106
C6	H16	1.092675
C6	C8	1.527847
C7	C9	1.526210
C7	H17	1.092431
C7	C11	1.517967
C8	H19	1.092136
C8	H18	1.094505
C8	C12	1.521817
C9	H21	1.094401
C9	H20	1.094369
C9	C13	1.520448
C10	H22	1.092355
C10	H24	1.087555
C10	H23	1.089338
C11	H26	1.090520
C11	H25	1.089059
C11	H27	1.092012
C12	H30	1.090986
C12	H29	1.089748
C12	H28	1.089834
C13	H32	1.089475
C13	H31	1.089781
C13	H33	1.090662
C14	H35	1.091436
C14	H34	1.089437
C14	C15	1.512307
C15	H38	1.089381
C15	H37	1.089420
C15	H36	1.090563

Total SCF energy

	Value	Units
Total Energy	-1683.30601689	Eh
Nuclear Repulsion	1583.11980981	Eh
Electronic Energy	-3266.42582670	Eh
One Electron Energy	-5463.50574964	Eh
Two Electron Energy	2197.07992293	Eh
Potential Energy	-3361.87942384	Eh
Kinetic Energy	1678.57340696	Eh
Virial Ratio	2.00281942
Dispersion correction	-0.018483087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01546	-3.50627	0.50919
y	-7.83209	7.63546	-0.19663
z	-6.67603	5.67648	-0.99954
μ [Debye]			2.89477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30601689	Eh
Final Single Point Energy	-1683.32449998
Nuclear Repulsion	1583.11980981	Eh
Dispersion correction	-0.018483087	Eh

Report data

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