Cadusafos_CONF800_gas

Title:	Cadusafos_CONF800_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387088
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_CONF800_gas
S	1.634598	0.928486	-0.687162
S	-0.705484	-1.387642	-0.910463
P	-0.127759	0.266606	0.202661
O	-1.165786	1.397218	-0.278874
O	-0.048296	0.029155	1.661491
C	2.883776	0.027711	0.332457
C	-1.860081	-2.198877	0.279356
C	4.179531	0.833492	0.304383
C	-3.204785	-1.481517	0.315325
C	3.076065	-1.387353	-0.182464
C	-1.958520	-3.653663	-0.156080
C	4.093818	2.194525	0.976400
C	-4.162073	-2.062262	1.349013
C	-1.130800	2.691319	0.342661
C	-2.388619	3.434757	-0.034274
H	2.491998	0.008466	1.351114
H	-1.382041	-2.142323	1.259240
H	4.525034	0.938575	-0.728513
H	4.936615	0.226943	0.810925
H	-3.041828	-0.426877	0.541507
H	-3.655026	-1.512968	-0.680392
H	2.147672	-1.955360	-0.155908
H	3.808014	-1.910846	0.436311
H	3.439587	-1.386220	-1.210312
H	-2.409213	-3.746067	-1.145513
H	-2.575595	-4.216479	0.544512
H	-0.978214	-4.127678	-0.183218
H	3.394612	2.855599	0.465631
H	5.067915	2.683224	0.983222
H	3.762386	2.100954	2.011515
H	-4.461517	-3.083245	1.112377
H	-5.072289	-1.465489	1.404030
H	-3.713818	-2.066948	2.343922
H	-0.243472	3.230262	0.000203
H	-1.056828	2.582547	1.427106
H	-2.471673	3.558534	-1.113274
H	-3.277270	2.915112	0.322499
H	-2.374795	4.426249	0.418479

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	2.082252
S1	C6	1.847015
S2	P3	2.075897
S2	C7	1.845770
P3	O5	1.480163
P3	O4	1.608620
O4	C14	1.436046
C6	H16	1.091569
C6	C10	1.518066
C6	C8	1.526123
C7	C9	1.524509
C7	C11	1.521741
C7	H17	1.091739
C8	H18	1.094207
C8	C12	1.520317
C8	H19	1.094378
C9	H20	1.090861
C9	H21	1.093233
C9	C13	1.523869
C10	H24	1.090239
C10	H22	1.088692
C10	H23	1.092097
C11	H27	1.089232
C11	H26	1.090125
C11	H25	1.091165
C12	H28	1.089400
C12	H29	1.089834
C12	H30	1.090901
C13	H33	1.091237
C13	H31	1.089986
C13	H32	1.089797
C14	H35	1.092394
C14	C15	1.508936
C14	H34	1.093201
C15	H36	1.089247
C15	H37	1.089504
C15	H38	1.090061

Total SCF energy

	Value	Units
Total Energy	-1683.30945729	Eh
Nuclear Repulsion	1552.83208102	Eh
Electronic Energy	-3236.14153830	Eh
One Electron Energy	-5403.07158780	Eh
Two Electron Energy	2166.93004949	Eh
Potential Energy	-3361.87709343	Eh
Kinetic Energy	1678.56763614	Eh
Virial Ratio	2.00282492
Dispersion correction	-0.016628401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.69114	2.64652	-0.04462
y	-2.14865	2.26357	0.11492
z	7.19026	-7.17129	0.01897
μ [Debye]			0.31703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30945729	Eh
Final Single Point Energy	-1683.32608569
Nuclear Repulsion	1552.83208102	Eh
Dispersion correction	-0.016628401	Eh

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