Cadusafos_CONF1072_gas

Title:	Cadusafos_CONF1072_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387156
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_CONF1072_gas
S	1.521859	-0.051245	-0.682493
S	-1.702546	-0.647048	-0.872372
P	-0.284292	0.418794	0.216062
O	-0.505391	1.927751	-0.291989
O	-0.350885	0.217306	1.681532
C	2.679376	0.806112	0.479668
C	-1.903825	-2.131025	0.209924
C	3.886482	1.242061	-0.347503
C	-3.228396	-2.777125	-0.193394
C	3.023202	-0.102886	1.645507
C	-0.712597	-3.062756	0.083840
C	4.899657	2.041348	0.461687
C	-3.597174	-3.965196	0.686991
C	-1.605794	2.699063	0.208454
C	-1.236889	4.161264	0.128476
H	2.167408	1.700274	0.843481
H	-1.980547	-1.756065	1.231984
H	3.537519	1.844204	-1.188726
H	4.371497	0.360469	-0.777134
H	-4.020833	-2.027307	-0.135139
H	-3.178267	-3.095472	-1.238928
H	3.661128	0.415832	2.362860
H	3.552348	-0.992978	1.302874
H	2.124144	-0.415817	2.170908
H	-0.826791	-3.919598	0.749283
H	0.217605	-2.566367	0.355697
H	-0.610459	-3.433011	-0.936921
H	5.375220	1.440003	1.235784
H	4.431032	2.898688	0.947417
H	5.689820	2.422440	-0.184222
H	-2.904427	-4.797764	0.568218
H	-4.590818	-4.333697	0.433322
H	-3.608842	-3.688957	1.742700
H	-1.832020	2.415933	1.239242
H	-2.488803	2.484973	-0.399154
H	-2.078175	4.771317	0.457861
H	-0.385245	4.389222	0.768939
H	-0.989342	4.453257	-0.891780

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	1.850817
S1	P3	2.071357
S2	C7	1.847719
S2	P3	2.081382
P3	O4	1.607468
P3	O5	1.480755
O4	C14	1.433964
C6	C8	1.526882
C6	H16	1.092702
C6	C10	1.517786
C7	H17	1.091370
C7	C11	1.517578
C7	C9	1.527939
C8	C12	1.523211
C8	H18	1.091791
C8	H19	1.094087
C9	H21	1.094075
C9	C13	1.524004
C9	H20	1.092510
C10	H23	1.090714
C10	H22	1.091152
C10	H24	1.087326
C11	H27	1.090630
C11	H25	1.090886
C11	H26	1.088845
C12	H30	1.089398
C12	H29	1.091135
C12	H28	1.089496
C13	H32	1.089711
C13	H31	1.089576
C13	H33	1.091314
C14	C15	1.510139
C14	H34	1.092641
C14	H35	1.093036
C15	H36	1.090147
C15	H38	1.089707
C15	H37	1.089704

Total SCF energy

	Value	Units
Total Energy	-1683.30833985	Eh
Nuclear Repulsion	1537.78167754	Eh
Electronic Energy	-3221.09001739	Eh
One Electron Energy	-5372.96669538	Eh
Two Electron Energy	2151.87667799	Eh
Potential Energy	-3361.87010361	Eh
Kinetic Energy	1678.56176377	Eh
Virial Ratio	2.00282776
Dispersion correction	-0.016348761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23712	-5.29133	-0.05420
y	-2.45720	2.67731	0.22011
z	7.56351	-7.61056	-0.04704
μ [Debye]			0.58846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30833985	Eh
Final Single Point Energy	-1683.32468861
Nuclear Repulsion	1537.78167754	Eh
Dispersion correction	-0.016348761	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License