Cadusafos_CONF494_gas

Title:	Cadusafos_CONF494_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387123
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_CONF494_gas
S	1.044253	0.709579	-1.218516
S	-0.842834	-1.148906	0.958540
P	-0.204448	0.761061	0.461485
O	-1.512080	1.409608	-0.206425
O	0.367968	1.431999	1.647132
C	2.746878	0.820736	-0.508602
C	-1.667060	-1.780342	-0.567381
C	3.077432	-0.277422	0.495099
C	-1.531857	-3.302566	-0.587519
C	3.033407	2.218116	0.015981
C	-3.128936	-1.366437	-0.598207
C	2.977764	-1.684415	-0.066564
C	-0.114461	-3.832953	-0.719651
C	-1.561923	2.824904	-0.448364
C	-2.152797	3.558152	0.734141
H	3.346015	0.652897	-1.409678
H	-1.128463	-1.364556	-1.424129
H	2.450312	-0.168688	1.381737
H	4.102200	-0.092942	0.833513
H	-2.008428	-3.718359	0.305655
H	-2.129778	-3.655388	-1.433333
H	2.812706	2.975478	-0.735180
H	4.091173	2.301111	0.274365
H	2.448679	2.432918	0.907065
H	-3.249764	-0.287811	-0.574794
H	-3.666068	-1.786399	0.252739
H	-3.599494	-1.741072	-1.509666
H	1.962138	-1.910371	-0.385653
H	3.260025	-2.422923	0.683467
H	3.636122	-1.818015	-0.927184
H	-0.120649	-4.916540	-0.838225
H	0.489313	-3.600455	0.156199
H	0.386532	-3.408591	-1.591331
H	-2.180406	2.947416	-1.337448
H	-0.565779	3.206216	-0.691228
H	-3.144366	3.177439	0.977527
H	-1.519062	3.460727	1.613876
H	-2.249096	4.618454	0.498279

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	1.848044
S1	P3	2.093874
S2	C7	1.845669
S2	P3	2.074265
P3	O4	1.605185
P3	O5	1.477693
O4	C14	1.436691
C6	C10	1.519854
C6	H16	1.095022
C6	C8	1.524019
C7	C9	1.528349
C7	H17	1.094067
C7	C11	1.519654
C8	H19	1.094854
C8	C12	1.518232
C8	H18	1.091435
C9	H20	1.094424
C9	H21	1.094255
C9	C13	1.519138
C10	H24	1.087234
C10	H23	1.092025
C10	H22	1.089288
C11	H25	1.085625
C11	H27	1.092032
C11	H26	1.090407
C12	H29	1.089776
C12	H28	1.088288
C12	H30	1.091765
C13	H31	1.090073
C13	H33	1.091285
C13	H32	1.088904
C14	H34	1.089954
C14	H35	1.093931
C14	C15	1.511656
C15	H37	1.088598
C15	H38	1.090479
C15	H36	1.089673

Total SCF energy

	Value	Units
Total Energy	-1683.30598738	Eh
Nuclear Repulsion	1601.88231474	Eh
Electronic Energy	-3285.18830212	Eh
One Electron Energy	-5501.11158312	Eh
Two Electron Energy	2215.92328100	Eh
Potential Energy	-3361.87529007	Eh
Kinetic Energy	1678.56930269	Eh
Virial Ratio	2.00282186
Dispersion correction	-0.019399700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.95718	-3.11945	-0.16228
y	-6.64236	6.48438	-0.15799
z	-4.81708	3.71746	-1.09962
μ [Debye]			2.85367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30598738	Eh
Final Single Point Energy	-1683.32538708
Nuclear Repulsion	1601.88231474	Eh
Dispersion correction	-0.019399700	Eh

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