Cadusafos_CONF1019_gas

Title:	Cadusafos_CONF1019_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387164
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_CONF1019_gas
S	1.614935	1.038606	-0.725983
S	-0.642757	-1.330118	-0.859081
P	-0.208827	0.458485	0.090489
O	-1.233932	1.466007	-0.627224
O	-0.248521	0.441569	1.570912
C	2.772384	0.449530	0.586350
C	-2.194399	-1.796333	0.036791
C	4.053286	1.266560	0.426245
C	-3.065836	-2.554529	-0.962388
C	2.985928	-1.049009	0.481519
C	-1.856352	-2.584483	1.288992
C	5.070386	0.989037	1.526043
C	-4.434000	-2.918768	-0.399809
C	-1.361959	2.808334	-0.136448
C	-2.486710	2.920572	0.866047
H	2.304622	0.696189	1.540945
H	-2.703305	-0.867676	0.306947
H	3.798664	2.328755	0.433978
H	4.500252	1.061985	-0.551074
H	-3.194884	-1.939048	-1.854740
H	-2.545539	-3.461633	-1.284240
H	3.643741	-1.399921	1.277839
H	3.435273	-1.315013	-0.475891
H	2.047542	-1.593692	0.574207
H	-1.351307	-3.517911	1.037494
H	-2.761683	-2.829192	1.846969
H	-1.208861	-2.008428	1.946178
H	5.927466	1.654861	1.429189
H	5.449061	-0.031901	1.490887
H	4.638063	1.150702	2.514623
H	-4.366984	-3.626802	0.425493
H	-5.053227	-3.377280	-1.170377
H	-4.961995	-2.034805	-0.038390
H	-1.557398	3.422574	-1.015581
H	-0.418175	3.153091	0.296031
H	-3.428872	2.578005	0.438264
H	-2.275010	2.337379	1.760575
H	-2.614069	3.962633	1.161236

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	2.080691
S1	C6	1.846325
S2	P3	2.071009
S2	C7	1.851361
P3	O5	1.481052
P3	O4	1.606566
O4	C14	1.434954
C6	H16	1.091281
C6	C10	1.517303
C6	C8	1.527705
C7	H17	1.092874
C7	C11	1.517717
C7	C9	1.527292
C8	H18	1.092314
C8	H19	1.093975
C8	C12	1.523505
C9	H20	1.091679
C9	H21	1.094137
C9	C13	1.523495
C10	H24	1.088962
C10	H23	1.090552
C10	H22	1.090863
C11	H27	1.087648
C11	H25	1.090692
C11	H26	1.091258
C12	H28	1.089628
C12	H30	1.091022
C12	H29	1.089470
C13	H33	1.091235
C13	H32	1.089702
C13	H31	1.089462
C14	H34	1.090120
C14	C15	1.510847
C14	H35	1.093903
C15	H37	1.088628
C15	H38	1.090526
C15	H36	1.089963

Total SCF energy

	Value	Units
Total Energy	-1683.30831731	Eh
Nuclear Repulsion	1544.75163251	Eh
Electronic Energy	-3228.05994982	Eh
One Electron Energy	-5386.90427855	Eh
Two Electron Energy	2158.84432873	Eh
Potential Energy	-3361.87745043	Eh
Kinetic Energy	1678.56913312	Eh
Virial Ratio	2.00282335
Dispersion correction	-0.016715477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78612	1.64253	-0.14360
y	-5.68160	5.82237	0.14077
z	9.49836	-9.50951	-0.01115
μ [Debye]			0.51190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30831731	Eh
Final Single Point Energy	-1683.32503279
Nuclear Repulsion	1544.75163251	Eh
Dispersion correction	-0.016715477	Eh

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