Cadusafos_CONF799_gas

Title:	Cadusafos_CONF799_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387089
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_CONF799_gas
S	1.457275	-0.112598	-0.860171
S	-1.779278	-0.507285	-1.082974
P	-0.320093	0.516644	-0.005869
O	-0.491294	1.992148	-0.618108
O	-0.381918	0.420259	1.471919
C	2.671824	0.576972	0.353486
C	-2.104422	-2.018809	-0.072747
C	3.930790	0.966014	-0.414769
C	-0.837280	-2.816614	0.218921
C	2.938366	-0.437363	1.450798
C	-2.933734	-1.688310	1.156761
C	3.739232	2.115696	-1.390456
C	-1.133345	-4.211339	0.756656
C	-1.576830	2.819872	-0.170796
C	-1.189483	3.652282	1.030241
H	2.229104	1.477758	0.784930
H	-2.717822	-2.595418	-0.772939
H	4.329581	0.088732	-0.932999
H	4.685603	1.240681	0.328660
H	-0.248885	-2.900187	-0.696617
H	-0.220405	-2.272040	0.936077
H	2.024907	-0.674774	1.991730
H	3.659754	-0.035387	2.165575
H	3.349311	-1.360712	1.041320
H	-2.357751	-1.104272	1.871623
H	-3.263687	-2.604890	1.648229
H	-3.824506	-1.122421	0.887969
H	3.361755	3.003308	-0.880782
H	3.030274	1.863030	-2.177852
H	4.683675	2.383224	-1.863580
H	-0.208466	-4.773789	0.881855
H	-1.769688	-4.776685	0.073381
H	-1.627537	-4.184419	1.727460
H	-2.458797	2.209590	0.045927
H	-1.825173	3.454078	-1.022027
H	-0.308778	4.258703	0.820383
H	-2.006668	4.328240	1.284282
H	-0.984177	3.025241	1.895708

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	2.069979
S1	C6	1.850297
S2	P3	2.082740
S2	C7	1.846884
P3	O4	1.606630
P3	O5	1.482218
O4	C14	1.436525
C6	C8	1.525308
C6	H16	1.092502
C6	C10	1.517898
C7	H17	1.094991
C7	C9	1.525520
C7	C11	1.519433
C8	H19	1.094473
C8	C12	1.520009
C8	H18	1.094176
C9	C13	1.523834
C9	H21	1.091517
C9	H20	1.091514
C10	H24	1.090468
C10	H22	1.087832
C10	H23	1.092196
C11	H25	1.088065
C11	H27	1.089015
C11	H26	1.091114
C12	H30	1.089674
C12	H28	1.090922
C12	H29	1.089245
C13	H33	1.089684
C13	H32	1.091519
C13	H31	1.089691
C14	H34	1.094202
C14	H35	1.090177
C14	C15	1.511765
C15	H38	1.088285
C15	H37	1.090526
C15	H36	1.089692

Total SCF energy

	Value	Units
Total Energy	-1683.30750471	Eh
Nuclear Repulsion	1579.01208599	Eh
Electronic Energy	-3262.31959070	Eh
One Electron Energy	-5455.53315371	Eh
Two Electron Energy	2193.21356301	Eh
Potential Energy	-3361.87677071	Eh
Kinetic Energy	1678.56926599	Eh
Virial Ratio	2.00282278
Dispersion correction	-0.017943701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.16555	-6.13564	0.02990
y	-3.02861	3.09711	0.06850
z	9.77076	-9.74587	0.02489
μ [Debye]			0.20023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30750471	Eh
Final Single Point Energy	-1683.32544841
Nuclear Repulsion	1579.01208599	Eh
Dispersion correction	-0.017943701	Eh

Report data

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