Cadusafos_CONF813_gas

Title:	Cadusafos_CONF813_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387085
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_CONF813_gas
S	1.702114	-0.268976	-0.248372
S	-1.396366	-1.126229	-0.952991
P	-0.261621	0.364157	-0.056026
O	-0.350905	1.546259	-1.139307
O	-0.678886	0.720706	1.319505
C	2.527068	0.927730	0.897837
C	-1.765936	-2.193995	0.509533
C	3.847251	1.362848	0.270647
C	-3.013625	-3.008084	0.177761
C	2.696644	0.284022	2.261619
C	-0.582672	-3.079827	0.854258
C	3.689346	2.205919	-0.984325
C	-4.282382	-2.186814	0.009535
C	-1.372003	2.546628	-1.011502
C	-0.890609	3.713190	-0.177779
H	1.875741	1.800173	0.988111
H	-1.982883	-1.516358	1.337280
H	4.464394	0.483220	0.064486
H	4.389705	1.936306	1.028940
H	-2.829354	-3.613534	-0.714791
H	-3.150537	-3.720333	0.997192
H	3.184850	0.980129	2.947121
H	3.311258	-0.614833	2.201009
H	1.731281	0.014258	2.685091
H	-0.333162	-3.742920	0.025457
H	-0.822899	-3.697230	1.722399
H	0.305141	-2.497839	1.095964
H	4.659841	2.522910	-1.365277
H	3.105087	3.104963	-0.780536
H	3.180446	1.656778	-1.775680
H	-4.213614	-1.499765	-0.833107
H	-4.486198	-1.593692	0.902147
H	-5.141831	-2.834781	-0.160701
H	-2.285553	2.119492	-0.589148
H	-1.599189	2.861537	-2.029849
H	0.034063	4.126996	-0.580686
H	-1.639641	4.505936	-0.181134
H	-0.721275	3.414113	0.855495

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	1.851067
S1	P3	2.072223
S2	C7	1.848157
S2	P3	2.076883
P3	O4	1.605875
P3	O5	1.480987
O4	C14	1.435170
C6	C10	1.517570
C6	C8	1.524985
C6	H16	1.092489
C7	H17	1.091523
C7	C11	1.517777
C7	C9	1.526284
C8	H19	1.094586
C8	C12	1.520085
C8	H18	1.094127
C9	H20	1.094155
C9	C13	1.520700
C9	H21	1.094308
C10	H22	1.092164
C10	H23	1.090580
C10	H24	1.088130
C11	H26	1.092046
C11	H25	1.090348
C11	H27	1.088735
C12	H28	1.089710
C12	H29	1.091407
C12	H30	1.089393
C13	H33	1.089722
C13	H32	1.090913
C13	H31	1.089409
C14	H34	1.093344
C14	H35	1.089868
C14	C15	1.512515
C15	H38	1.088934
C15	H37	1.090645
C15	H36	1.090224

Total SCF energy

	Value	Units
Total Energy	-1683.30902871	Eh
Nuclear Repulsion	1569.08128066	Eh
Electronic Energy	-3252.39030936	Eh
One Electron Energy	-5435.60665466	Eh
Two Electron Energy	2183.21634529	Eh
Potential Energy	-3361.88258864	Eh
Kinetic Energy	1678.57355994	Eh
Virial Ratio	2.00282113
Dispersion correction	-0.017573853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.44767	-1.41552	0.03214
y	2.62179	-2.43889	0.18291
z	7.11744	-7.06925	0.04819
μ [Debye]			0.48767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30902871	Eh
Final Single Point Energy	-1683.32660256
Nuclear Repulsion	1569.08128066	Eh
Dispersion correction	-0.017573853	Eh

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