Cadusafos_CONF916_gas

Title:	Cadusafos_CONF916_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387070
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_CONF916_gas
S	1.664147	-0.109803	-0.603106
S	-1.581525	-0.709425	-0.870036
P	-0.174586	0.343641	0.248326
O	-0.416233	1.848609	-0.264244
O	-0.250549	0.122473	1.710640
C	2.784349	0.304522	0.806032
C	-1.744549	-2.238722	0.152727
C	2.832382	1.797638	1.114988
C	-3.093057	-2.856543	-0.213551
C	4.142082	-0.286085	0.453099
C	-0.568531	-3.170857	-0.072365
C	3.255535	2.694517	-0.036889
C	-3.419146	-4.091747	0.616898
C	-1.585992	2.568762	0.151570
C	-1.287807	4.046303	0.067235
H	2.382121	-0.219397	1.673884
H	-1.769489	-1.909722	1.193085
H	3.524281	1.922795	1.954655
H	1.857895	2.113616	1.491180
H	-3.875284	-2.107968	-0.069186
H	-3.102436	-3.115075	-1.276592
H	4.847942	-0.078434	1.259115
H	4.553076	0.134625	-0.464470
H	4.085257	-1.366898	0.329419
H	-0.525004	-3.503821	-1.110036
H	-0.652052	-4.051393	0.566163
H	0.377800	-2.687223	0.163389
H	4.251494	2.449327	-0.406903
H	3.278441	3.736065	0.283206
H	2.558659	2.620320	-0.870935
H	-3.358092	-3.879109	1.685438
H	-2.746319	-4.921575	0.403252
H	-4.431921	-4.435411	0.408143
H	-1.860575	2.290133	1.171843
H	-2.418050	2.299501	-0.503471
H	-1.006301	4.337737	-0.944095
H	-2.173484	4.616704	0.347630
H	-0.479874	4.324630	0.743155

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	P3	2.076412
S1	C6	1.847211
S2	C7	1.846990
S2	P3	2.083065
P3	O4	1.608120
P3	O5	1.480894
O4	C14	1.435220
C6	C10	1.522109
C6	H16	1.090617
C6	C8	1.525502
C7	H17	1.091425
C7	C11	1.517419
C7	C9	1.527853
C8	H18	1.095185
C8	H19	1.091324
C8	C12	1.519958
C9	H21	1.094067
C9	C13	1.523715
C9	H20	1.092284
C10	H22	1.091338
C10	H24	1.089350
C10	H23	1.089883
C11	H25	1.090652
C11	H26	1.090888
C11	H27	1.088588
C12	H29	1.089866
C12	H28	1.090396
C12	H30	1.089392
C13	H32	1.089475
C13	H31	1.091201
C13	H33	1.089677
C14	C15	1.509687
C14	H34	1.092697
C14	H35	1.092658
C15	H38	1.089536
C15	H37	1.090139
C15	H36	1.089481

Total SCF energy

	Value	Units
Total Energy	-1683.30819247	Eh
Nuclear Repulsion	1558.03479110	Eh
Electronic Energy	-3241.34298357	Eh
One Electron Energy	-5413.50525631	Eh
Two Electron Energy	2172.16227274	Eh
Potential Energy	-3361.87057358	Eh
Kinetic Energy	1678.56238111	Eh
Virial Ratio	2.00282731
Dispersion correction	-0.017278556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.82003	-2.93000	-0.10997
y	-1.57130	1.62613	0.05483
z	5.21890	-5.20690	0.01200
μ [Debye]			0.31382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30819247	Eh
Final Single Point Energy	-1683.32547102
Nuclear Repulsion	1558.0347911	Eh
Dispersion correction	-0.017278556	Eh

Report data

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