Cadusafos_CONF744_gas

Title:	Cadusafos_CONF744_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387096
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_CONF744_gas
S	1.522551	-0.141505	-0.787337
S	-1.695719	-0.392396	-0.944120
P	-0.201399	0.624652	0.077861
O	-0.343777	2.097840	-0.543305
O	-0.224960	0.559959	1.558135
C	2.771948	0.283230	0.508554
C	-1.571881	-2.041868	-0.122866
C	4.085388	0.613232	-0.194021
C	-2.421199	-2.065480	1.143231
C	2.899982	-0.863297	1.493475
C	-1.978017	-3.080716	-1.156972
C	4.050668	1.891956	-1.016206
C	-2.281102	-3.362374	1.930362
C	-1.036315	3.125922	0.181114
C	-2.537780	2.940476	0.175815
H	2.412472	1.172880	1.029836
H	-0.518729	-2.190357	0.133811
H	4.390322	-0.232630	-0.817711
H	4.851200	0.700622	0.582959
H	-2.125582	-1.229201	1.777102
H	-3.468140	-1.900615	0.873895
H	1.950189	-1.058004	1.987178
H	3.635229	-0.616993	2.262586
H	3.226944	-1.776588	0.994975
H	-3.014858	-2.946420	-1.470022
H	-1.884206	-4.085135	-0.743518
H	-1.346385	-3.026383	-2.042258
H	3.798892	2.751577	-0.393206
H	3.311832	1.836594	-1.814891
H	5.021464	2.087653	-1.470896
H	-1.237622	-3.563862	2.178872
H	-2.667223	-4.225191	1.387391
H	-2.831411	-3.299378	2.868806
H	-0.761159	4.052120	-0.322563
H	-0.659725	3.175448	1.204579
H	-2.925367	2.852324	-0.838739
H	-2.838951	2.055869	0.735837
H	-3.009363	3.805586	0.643313

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	1.849521
S1	P3	2.075468
S2	C7	1.846768
S2	P3	2.076493
P3	O4	1.605117
P3	O5	1.481874
O4	C14	1.435738
C6	C8	1.525660
C6	C10	1.516900
C6	H16	1.091987
C7	C9	1.524762
C7	C11	1.521028
C7	H17	1.094103
C8	H19	1.094442
C8	C12	1.520634
C8	H18	1.094284
C9	C13	1.523528
C9	H20	1.090204
C9	H21	1.093530
C10	H24	1.090645
C10	H23	1.092147
C10	H22	1.088007
C11	H26	1.090230
C11	H25	1.091364
C11	H27	1.088872
C12	H28	1.091086
C12	H30	1.089718
C12	H29	1.089422
C13	H31	1.091423
C13	H33	1.089718
C13	H32	1.090119
C14	H35	1.091675
C14	H34	1.089607
C14	C15	1.512883
C15	H36	1.089640
C15	H37	1.089430
C15	H38	1.090578

Total SCF energy

	Value	Units
Total Energy	-1683.30818585	Eh
Nuclear Repulsion	1568.28514877	Eh
Electronic Energy	-3251.59333462	Eh
One Electron Energy	-5434.02981280	Eh
Two Electron Energy	2182.43647818	Eh
Potential Energy	-3361.87687632	Eh
Kinetic Energy	1678.56869047	Eh
Virial Ratio	2.00282353
Dispersion correction	-0.017298477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.80433	-2.66133	0.14300
y	-6.44856	6.46779	0.01923
z	7.64466	-7.60684	0.03781
μ [Debye]			0.37915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30818585	Eh
Final Single Point Energy	-1683.32548433
Nuclear Repulsion	1568.28514877	Eh
Dispersion correction	-0.017298477	Eh

Report data

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