Cadusafos_CONF633_gas

Title:	Cadusafos_CONF633_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387114
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_CONF633_gas
S	1.174585	1.395493	-0.948719
S	-0.969321	-1.035210	-1.146204
P	-0.369759	0.494087	0.120220
O	-1.530983	1.591069	-0.065099
O	-0.077094	0.111045	1.521656
C	2.702885	0.598017	-0.286487
C	-2.066369	-2.076952	-0.085006
C	2.663036	-0.924042	-0.383076
C	-1.291827	-2.921023	0.920286
C	3.043373	1.130043	1.095422
C	-3.188364	-1.278245	0.556927
C	4.026560	-1.562810	-0.148172
C	-0.261653	-3.852706	0.303296
C	-1.502497	2.778554	0.742648
C	-2.850622	3.450554	0.647800
H	3.444951	0.966371	-1.002361
H	-2.498093	-2.739797	-0.842276
H	2.294430	-1.208838	-1.370270
H	1.947501	-1.316108	0.342569
H	-0.820292	-2.265763	1.653016
H	-2.031134	-3.514775	1.468270
H	4.031046	0.782690	1.402746
H	2.317785	0.795973	1.834171
H	3.063152	2.218855	1.101580
H	-2.814621	-0.642221	1.358552
H	-3.916641	-1.963107	0.994949
H	-3.704029	-0.651547	-0.168350
H	4.389718	-1.399741	0.866227
H	4.776517	-1.172143	-0.838365
H	3.971857	-2.640375	-0.301356
H	0.531653	-3.296731	-0.195842
H	-0.712760	-4.519594	-0.433926
H	0.201232	-4.474765	1.069228
H	-0.710650	3.439768	0.379809
H	-1.271595	2.520875	1.779117
H	-3.640372	2.809361	1.038497
H	-2.842257	4.369492	1.234268
H	-3.095147	3.710738	-0.381542

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	2.083305
S1	C6	1.846678
S2	P3	2.074139
S2	C7	1.847940
P3	O5	1.482025
P3	O4	1.608152
O4	C14	1.436450
C6	C8	1.525641
C6	C10	1.519426
C6	H16	1.094907
C7	C11	1.519501
C7	H17	1.095083
C7	C9	1.524134
C8	C12	1.523943
C8	H18	1.091573
C8	H19	1.091910
C9	H20	1.090231
C9	H21	1.095172
C9	C13	1.519858
C10	H24	1.089009
C10	H23	1.088040
C10	H22	1.091146
C11	H27	1.088434
C11	H26	1.091461
C11	H25	1.089409
C12	H28	1.089716
C12	H30	1.089772
C12	H29	1.091523
C13	H33	1.089895
C13	H31	1.089762
C13	H32	1.091665
C14	H35	1.092695
C14	H34	1.093562
C14	C15	1.509311
C15	H38	1.089511
C15	H37	1.090166
C15	H36	1.089714

Total SCF energy

	Value	Units
Total Energy	-1683.30666503	Eh
Nuclear Repulsion	1592.55970461	Eh
Electronic Energy	-3275.86636964	Eh
One Electron Energy	-5482.64513795	Eh
Two Electron Energy	2206.77876831	Eh
Potential Energy	-3361.87267278	Eh
Kinetic Energy	1678.56600774	Eh
Virial Ratio	2.00282423
Dispersion correction	-0.018983842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.97680	-4.04514	-0.06834
y	-9.06053	9.09490	0.03437
z	9.41771	-9.35603	0.06168
μ [Debye]			0.24977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30666503	Eh
Final Single Point Energy	-1683.32564888
Nuclear Repulsion	1592.55970461	Eh
Dispersion correction	-0.018983842	Eh

Report data

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