Cadusafos_CONF942_gas

Title:	Cadusafos_CONF942_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387066
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_CONF942_gas
S	1.063562	1.450213	-0.799359
S	-1.200728	-0.838969	-1.278096
P	-0.596727	0.582193	0.113659
O	-1.695485	1.735176	-0.065027
O	-0.382695	0.064297	1.485458
C	2.301092	0.108308	-0.527164
C	-2.019161	-2.147325	-0.264455
C	2.951283	0.244393	0.844324
C	-1.027008	-3.006816	0.510994
C	3.284120	0.182510	-1.685326
C	-3.141260	-1.598995	0.601668
C	3.875791	-0.920313	1.177722
C	-0.005741	-3.724855	-0.356223
C	-1.524098	3.070228	0.427680
C	-1.205998	3.157901	1.904528
H	1.755123	-0.838163	-0.586849
H	-2.459928	-2.756865	-1.060836
H	2.167782	0.303724	1.599440
H	3.502410	1.187982	0.886306
H	-0.530276	-2.394074	1.263292
H	-1.614581	-3.750215	1.060040
H	2.776990	0.078025	-2.643204
H	4.019435	-0.618890	-1.610108
H	3.825182	1.130097	-1.687033
H	-3.824217	-0.978040	0.024301
H	-2.751760	-1.010831	1.430483
H	-3.712254	-2.428137	1.023950
H	3.347224	-1.873366	1.116439
H	4.256139	-0.825376	2.194453
H	4.739472	-0.974445	0.514614
H	0.627888	-3.022663	-0.898043
H	-0.487751	-4.367959	-1.094944
H	0.643331	-4.354072	0.252586
H	-2.470882	3.564390	0.211762
H	-0.752498	3.575323	-0.160298
H	-0.216389	2.768557	2.136784
H	-1.231984	4.205203	2.207409
H	-1.933947	2.612843	2.503355

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	1.845611
S1	P3	2.084135
S2	P3	2.078822
S2	C7	1.846374
P3	O5	1.481843
P3	O4	1.602675
O4	C14	1.433352
C6	C8	1.523892
C6	C10	1.520917
C6	H16	1.094281
C7	C11	1.519849
C7	C9	1.524603
C7	H17	1.095462
C8	H18	1.089768
C8	H19	1.093556
C8	C12	1.523945
C9	H21	1.095142
C9	H20	1.090022
C9	C13	1.520076
C10	H22	1.088866
C10	H24	1.091179
C10	H23	1.090224
C11	H25	1.088746
C11	H26	1.088385
C11	H27	1.091711
C12	H29	1.089688
C12	H28	1.091535
C12	H30	1.090224
C13	H33	1.089888
C13	H31	1.090013
C13	H32	1.091616
C14	H34	1.089595
C14	C15	1.513259
C14	H35	1.093712
C15	H37	1.090529
C15	H38	1.088849
C15	H36	1.088512

Total SCF energy

	Value	Units
Total Energy	-1683.30488516	Eh
Nuclear Repulsion	1595.29454352	Eh
Electronic Energy	-3278.59942868	Eh
One Electron Energy	-5488.05378074	Eh
Two Electron Energy	2209.45435206	Eh
Potential Energy	-3361.86893542	Eh
Kinetic Energy	1678.56405026	Eh
Virial Ratio	2.00282434
Dispersion correction	-0.018587931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92436	-9.78553	0.13883
y	-10.60458	10.60518	0.00060
z	8.12433	-8.21282	-0.08849
μ [Debye]			0.41847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30488516	Eh
Final Single Point Energy	-1683.32347309
Nuclear Repulsion	1595.29454352	Eh
Dispersion correction	-0.018587931	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License