Cadusafos_CONF475_gas

Title:	Cadusafos_CONF475_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387127
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_CONF475_gas
S	1.560781	0.803581	-0.840946
S	-0.539484	-1.670384	-0.507824
P	-0.233048	0.299392	0.076377
O	-1.272090	1.139779	-0.816501
O	-0.314186	0.523214	1.538326
C	2.763757	0.115212	0.381614
C	-1.721927	-2.239547	0.789061
C	3.885668	1.131096	0.576316
C	-3.087832	-1.567540	0.691240
C	3.273025	-1.234073	-0.092020
C	-1.782399	-3.755850	0.668768
C	3.447570	2.439741	1.213926
C	-3.801335	-1.715093	-0.642586
C	-1.830616	2.365837	-0.321609
C	-0.822006	3.488997	-0.225297
H	2.223822	0.004396	1.324532
H	-1.270389	-1.974393	1.745754
H	4.378000	1.320771	-0.382334
H	4.639425	0.653027	1.209795
H	-3.705522	-1.992930	1.489409
H	-2.981259	-0.509719	0.939372
H	3.972460	-1.646489	0.638405
H	3.794843	-1.146541	-1.045454
H	2.456879	-1.943966	-0.215917
H	-0.804321	-4.206062	0.834269
H	-2.139214	-4.080477	-0.308486
H	-2.465039	-4.153919	1.421449
H	2.960829	2.265526	2.174382
H	2.742919	2.978829	0.581390
H	4.304234	3.090556	1.387773
H	-4.778258	-1.233073	-0.604475
H	-3.968120	-2.759928	-0.907255
H	-3.233793	-1.250930	-1.448587
H	-2.300868	2.191396	0.648632
H	-2.616983	2.615463	-1.033127
H	-1.338524	4.411987	0.042102
H	-0.072513	3.294018	0.541221
H	-0.311213	3.650718	-1.174472

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	1.848149
S1	P3	2.076899
S2	P3	2.077309
S2	C7	1.845001
P3	O5	1.481207
P3	O4	1.607199
O4	C14	1.435301
C6	H16	1.092202
C6	C10	1.517977
C6	C8	1.525980
C7	C9	1.525404
C7	H17	1.090621
C7	C11	1.522269
C8	H18	1.094247
C8	C12	1.520207
C8	H19	1.094530
C9	H21	1.091747
C9	C13	1.519852
C9	H20	1.095249
C10	H23	1.090409
C10	H24	1.088757
C10	H22	1.092162
C11	H26	1.089828
C11	H27	1.091323
C11	H25	1.089366
C12	H29	1.089610
C12	H30	1.089796
C12	H28	1.090754
C13	H32	1.090664
C13	H31	1.090034
C13	H33	1.089582
C14	H34	1.092215
C14	C15	1.512633
C14	H35	1.089470
C15	H36	1.090965
C15	H38	1.089952
C15	H37	1.089636

Total SCF energy

	Value	Units
Total Energy	-1683.30721244	Eh
Nuclear Repulsion	1582.64751221	Eh
Electronic Energy	-3265.95472465	Eh
One Electron Energy	-5462.76228046	Eh
Two Electron Energy	2196.80755581	Eh
Potential Energy	-3361.88065230	Eh
Kinetic Energy	1678.57343986	Eh
Virial Ratio	2.00282012
Dispersion correction	-0.018338430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59457	0.48067	-0.11390
y	-0.30786	0.27307	-0.03479
z	6.20044	-6.08953	0.11090
μ [Debye]			0.41364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30721244	Eh
Final Single Point Energy	-1683.32555087
Nuclear Repulsion	1582.64751221	Eh
Dispersion correction	-0.018338430	Eh

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