Cadusafos_CONF727_gas

Title:	Cadusafos_CONF727_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387100
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_CONF727_gas
S	1.567648	0.085381	-1.120785
S	-1.573933	-0.822834	-1.060676
P	-0.197228	0.387069	-0.073008
O	-0.653147	1.842167	-0.577463
O	-0.138538	0.186047	1.394360
C	2.867059	0.753871	0.009637
C	-1.505686	-2.334182	-0.002605
C	3.187398	-0.245830	1.117322
C	-2.855851	-3.037056	-0.107116
C	2.564693	2.158734	0.504650
C	-0.351069	-3.227898	-0.417572
C	4.434464	0.129882	1.908091
C	-4.024525	-2.244902	0.459470
C	-1.781136	2.478881	0.041688
C	-1.362374	3.326370	1.221778
H	3.720193	0.803900	-0.675084
H	-1.360992	-1.986083	1.021645
H	3.330527	-1.230039	0.666320
H	2.327576	-0.330106	1.783031
H	-3.050076	-3.311937	-1.148166
H	-2.760844	-3.981576	0.437221
H	3.453704	2.590567	0.965679
H	1.775179	2.152010	1.255227
H	2.262713	2.813428	-0.310706
H	-0.317809	-4.114526	0.219106
H	0.605580	-2.715377	-0.327047
H	-0.457990	-3.556394	-1.451669
H	4.300888	1.049647	2.477351
H	5.299076	0.264584	1.254855
H	4.684492	-0.655400	2.621190
H	-3.837862	-1.957308	1.495158
H	-4.939166	-2.837070	0.439649
H	-4.208332	-1.332603	-0.106730
H	-2.525870	1.735039	0.340399
H	-2.232809	3.091563	-0.738709
H	-0.630165	4.077956	0.927425
H	-2.231640	3.846771	1.625856
H	-0.936637	2.713974	2.015088

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	1.847485
S1	P3	2.074522
S2	C7	1.846170
S2	P3	2.081987
P3	O5	1.482236
P3	O4	1.606128
O4	C14	1.435657
C6	C10	1.519902
C6	H16	1.095072
C6	C8	1.526101
C7	C11	1.517915
C7	C9	1.525746
C7	H17	1.091420
C8	C12	1.523696
C8	H19	1.090672
C8	H18	1.092042
C9	H21	1.094279
C9	H20	1.094106
C9	C13	1.521291
C10	H22	1.090582
C10	H23	1.089378
C10	H24	1.088403
C11	H26	1.089059
C11	H25	1.092051
C11	H27	1.090274
C12	H29	1.091978
C12	H30	1.089813
C12	H28	1.089893
C13	H33	1.089338
C13	H31	1.090964
C13	H32	1.089782
C14	H34	1.094147
C14	H35	1.090141
C14	C15	1.512022
C15	H38	1.088863
C15	H37	1.090743
C15	H36	1.089796

Total SCF energy

	Value	Units
Total Energy	-1683.30763383	Eh
Nuclear Repulsion	1574.89788950	Eh
Electronic Energy	-3258.20552333	Eh
One Electron Energy	-5447.27938614	Eh
Two Electron Energy	2189.07386281	Eh
Potential Energy	-3361.87615274	Eh
Kinetic Energy	1678.56851891	Eh
Virial Ratio	2.00282331
Dispersion correction	-0.018123704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.49275	-2.52348	-0.03073
y	-2.29653	2.36287	0.06634
z	13.04680	-12.89667	0.15012
μ [Debye]			0.42444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30763383	Eh
Final Single Point Energy	-1683.32575753
Nuclear Repulsion	1574.8978895	Eh
Dispersion correction	-0.018123704	Eh

Report data

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