Cadusafos_CONF234_gas

Title:	Cadusafos_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387143
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_CONF234_gas
S	1.275299	0.323207	1.228208
S	-0.902944	-0.634018	-1.188410
P	-0.580634	0.705552	0.377384
O	-0.389210	2.054539	-0.472571
O	-1.615876	0.710360	1.429837
C	2.422709	0.321098	-0.217641
C	-1.291879	-2.158675	-0.223161
C	3.491911	-0.744848	0.021361
C	-2.509588	-2.828573	-0.852183
C	2.990553	1.709475	-0.457905
C	-0.077043	-3.067748	-0.177089
C	4.368374	-0.526315	1.246474
C	-3.790226	-2.014537	-0.754295
C	-1.424162	3.050945	-0.486183
C	-2.628170	2.631566	-1.300025
H	1.831790	0.008816	-1.082372
H	-1.553910	-1.835082	0.786922
H	4.120485	-0.776129	-0.874019
H	3.006056	-1.720839	0.086399
H	-2.293560	-3.076137	-1.896060
H	-2.647596	-3.786107	-0.340253
H	3.530129	2.083174	0.411495
H	2.202584	2.421494	-0.691181
H	3.684287	1.685875	-1.301291
H	0.768393	-2.564881	0.290888
H	0.220807	-3.383885	-1.177380
H	-0.299075	-3.962134	0.408502
H	5.091675	-1.335361	1.344934
H	3.783133	-0.503306	2.166919
H	4.931034	0.405071	1.186840
H	-4.635208	-2.573877	-1.155505
H	-3.714772	-1.080335	-1.309807
H	-4.017387	-1.761734	0.281991
H	-0.953630	3.933867	-0.917348
H	-1.716448	3.292964	0.537177
H	-2.348953	2.362794	-2.318259
H	-3.142014	1.784614	-0.846639
H	-3.334862	3.460582	-1.350352

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	1.845815
S1	P3	2.077156
S2	P3	2.085676
S2	C7	1.845956
P3	O4	1.605874
P3	O5	1.476281
O4	C14	1.436710
C6	C10	1.519133
C6	H16	1.092916
C6	C8	1.528580
C7	H17	1.092538
C7	C9	1.525532
C7	C11	1.518013
C8	H19	1.092174
C8	H18	1.094436
C8	C12	1.522119
C9	C13	1.520615
C9	H20	1.094365
C9	H21	1.094527
C10	H24	1.092302
C10	H23	1.087329
C10	H22	1.089334
C11	H26	1.090522
C11	H25	1.089330
C11	H27	1.091852
C12	H29	1.090988
C12	H28	1.089685
C12	H30	1.089781
C13	H33	1.090596
C13	H32	1.089505
C13	H31	1.089874
C14	H35	1.091453
C14	H34	1.089429
C14	C15	1.512565
C15	H37	1.089460
C15	H36	1.089496
C15	H38	1.090511

Total SCF energy

	Value	Units
Total Energy	-1683.30607536	Eh
Nuclear Repulsion	1584.84986850	Eh
Electronic Energy	-3268.15594387	Eh
One Electron Energy	-5466.96291535	Eh
Two Electron Energy	2198.80697149	Eh
Potential Energy	-3361.88216239	Eh
Kinetic Energy	1678.57608703	Eh
Virial Ratio	2.00281786
Dispersion correction	-0.018600134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.13058	-3.58811	0.54247
y	-7.49932	7.31825	-0.18107
z	-6.22910	5.24896	-0.98014
μ [Debye]			2.88439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30607536	Eh
Final Single Point Energy	-1683.3246755
Nuclear Repulsion	1584.8498685	Eh
Dispersion correction	-0.018600134	Eh

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