Cadusafos_CONF647_gas

Title:	Cadusafos_CONF647_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387110
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_CONF647_gas
S	1.542297	0.030116	-0.911118
S	-1.709536	-0.415820	-0.885467
P	-0.167943	0.498814	0.174075
O	-0.407180	2.047601	-0.180797
O	-0.093630	0.166217	1.615233
C	2.835601	0.189336	0.392733
C	-1.764248	-2.066312	-0.058508
C	3.108355	1.649272	0.733307
C	-3.188220	-2.588413	-0.247094
C	4.055402	-0.546256	-0.144969
C	-0.701277	-2.995362	-0.615369
C	4.125353	1.817216	1.855528
C	-3.438079	-3.900327	0.485858
C	-1.173243	2.898099	0.684969
C	-2.666598	2.697025	0.548628
H	2.452703	-0.329979	1.273272
H	-1.587806	-1.883452	1.003419
H	2.174454	2.126523	1.034285
H	3.443689	2.171290	-0.166719
H	-3.891966	-1.835040	0.113534
H	-3.392027	-2.717234	-1.314376
H	4.453233	-0.059968	-1.037230
H	3.818611	-1.578932	-0.398252
H	4.846777	-0.566372	0.604469
H	-0.867768	-3.188576	-1.675724
H	-0.713243	-3.950572	-0.088441
H	0.295990	-2.573322	-0.505659
H	5.118995	1.469657	1.572101
H	3.821234	1.269203	2.749090
H	4.218959	2.867117	2.132465
H	-2.843993	-4.719505	0.081383
H	-4.485583	-4.189836	0.402944
H	-3.204647	-3.811538	1.548083
H	-0.897602	3.910981	0.391541
H	-0.857424	2.752439	1.720096
H	-2.982608	1.723135	0.919025
H	-3.184876	3.460439	1.129918
H	-2.987576	2.787185	-0.488593

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	2.079000
S1	C6	1.843370
S2	C7	1.846883
S2	P3	2.082233
P3	O4	1.606832
P3	O5	1.480905
O4	C14	1.435183
C6	C10	1.522542
C6	H16	1.091626
C6	C8	1.523745
C7	C11	1.517608
C7	H17	1.091906
C7	C9	1.528349
C8	H19	1.093160
C8	H18	1.091113
C8	C12	1.523768
C9	H21	1.094177
C9	C13	1.523406
C9	H20	1.092191
C10	H24	1.090108
C10	H23	1.089331
C10	H22	1.091272
C11	H27	1.088437
C11	H25	1.090598
C11	H26	1.090973
C12	H28	1.090162
C12	H30	1.089839
C12	H29	1.091448
C13	H33	1.091190
C13	H32	1.089933
C13	H31	1.089766
C14	C15	1.512987
C14	H35	1.091992
C14	H34	1.089958
C15	H37	1.090555
C15	H36	1.088815
C15	H38	1.089488

Total SCF energy

	Value	Units
Total Energy	-1683.30660856	Eh
Nuclear Repulsion	1554.94209421	Eh
Electronic Energy	-3238.24870277	Eh
One Electron Energy	-5407.32056418	Eh
Two Electron Energy	2169.07186141	Eh
Potential Energy	-3361.87499807	Eh
Kinetic Energy	1678.56838951	Eh
Virial Ratio	2.00282277
Dispersion correction	-0.017106352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.83798	-2.85571	-0.01773
y	-6.64518	6.65162	0.00644
z	8.29072	-8.15704	0.13368
μ [Debye]			0.34315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30660856	Eh
Final Single Point Energy	-1683.32371492
Nuclear Repulsion	1554.94209421	Eh
Dispersion correction	-0.017106352	Eh

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