Cadusafos_CONF134_gas

Title:	Cadusafos_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387153
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_CONF134_gas
S	1.337536	0.129475	-1.154781
S	-1.854803	-0.350980	-0.845289
P	-0.260518	0.625929	0.076108
O	-0.559699	2.151842	-0.328987
O	-0.071375	0.382591	1.526315
C	2.818825	0.607030	-0.159654
C	-1.995137	-1.947820	0.075392
C	3.146666	-0.420272	0.918308
C	-0.722926	-2.786365	0.060694
C	2.741122	2.024896	0.381988
C	-2.557808	-1.735985	1.471379
C	3.415232	-1.820326	0.391197
C	-0.277713	-3.227123	-1.322850
C	-1.229274	3.036668	0.580886
C	-2.707969	2.748711	0.721163
H	3.596387	0.571045	-0.929779
H	-2.748835	-2.457796	-0.533703
H	2.341869	-0.435746	1.654330
H	4.037069	-0.057294	1.442478
H	0.078464	-2.250625	0.573973
H	-0.923805	-3.671361	0.672922
H	2.461449	2.738493	-0.390913
H	3.717396	2.314995	0.774372
H	2.027193	2.099183	1.201342
H	-2.788561	-2.703607	1.921755
H	-3.477994	-1.153722	1.442883
H	-1.845257	-1.222984	2.112852
H	3.695258	-2.491052	1.203185
H	4.230008	-1.824928	-0.335094
H	2.536003	-2.240768	-0.096928
H	-1.052020	-3.816855	-1.816669
H	0.617009	-3.846411	-1.259783
H	-0.044970	-2.377224	-1.962238
H	-1.072722	4.030667	0.162482
H	-0.738497	3.004082	1.555933
H	-3.169192	3.533642	1.321779
H	-3.204788	2.728406	-0.248113
H	-2.892518	1.797668	1.218696

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	2.077337
S1	C6	1.847310
S2	P3	2.084483
S2	C7	1.848579
P3	O5	1.482595
P3	O4	1.606867
O4	C14	1.434962
C6	C10	1.519789
C6	H16	1.094984
C6	C8	1.524740
C7	C11	1.519951
C7	C9	1.523776
C7	H17	1.095049
C8	H19	1.095137
C8	C12	1.519910
C8	H18	1.090718
C9	C13	1.518775
C9	H21	1.094712
C9	H20	1.092107
C10	H24	1.089291
C10	H23	1.091436
C10	H22	1.088491
C11	H26	1.089305
C11	H27	1.087376
C11	H25	1.091961
C12	H28	1.089776
C12	H30	1.089991
C12	H29	1.091503
C13	H31	1.091418
C13	H33	1.088722
C13	H32	1.089964
C14	C15	1.512989
C14	H35	1.092081
C14	H34	1.089773
C15	H36	1.090680
C15	H38	1.089073
C15	H37	1.089375

Total SCF energy

	Value	Units
Total Energy	-1683.30515281	Eh
Nuclear Repulsion	1619.33990539	Eh
Electronic Energy	-3302.64505820	Eh
One Electron Energy	-5536.24032425	Eh
Two Electron Energy	2233.59526605	Eh
Potential Energy	-3361.87962955	Eh
Kinetic Energy	1678.57447673	Eh
Virial Ratio	2.00281827
Dispersion correction	-0.020387527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.11111	-5.05306	0.05805
y	-7.97997	8.08258	0.10260
z	8.74232	-8.57317	0.16915
μ [Debye]			0.52405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30515281	Eh
Final Single Point Energy	-1683.32554034
Nuclear Repulsion	1619.33990539	Eh
Dispersion correction	-0.020387527	Eh

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