Terbufos_CONF518_gas

Title:	Terbufos_CONF518_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391616
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF518_gas
S	1.711554	-1.444417	0.616071
S	0.121943	0.675205	1.944870
S	-0.526790	1.203619	-1.378844
P	-1.193931	0.584624	0.319971
O	-1.823224	-0.888317	0.303160
O	-2.354587	1.429535	1.023682
C	3.114743	-1.513509	-0.574265
C	3.235600	-2.996948	-0.915151
C	2.805403	-0.713146	-1.832916
C	4.397986	-1.022475	0.085175
C	1.670139	0.299709	1.086886
C	-1.664218	-1.816462	-0.774653
C	-3.509725	1.833724	0.273620
C	-2.804308	-1.700839	-1.759892
C	-3.398499	3.283001	-0.139031
H	4.049192	-3.146960	-1.627444
H	3.449833	-3.597438	-0.030509
H	2.321471	-3.378191	-1.372273
H	3.621274	-0.822868	-2.551835
H	2.691916	0.351978	-1.632923
H	1.884784	-1.053469	-2.304591
H	4.346743	0.036663	0.342235
H	4.617354	-1.581792	0.994827
H	5.241297	-1.144180	-0.599114
H	2.457239	0.546093	1.800125
H	1.758613	0.952599	0.217976
H	-0.703306	-1.662915	-1.267907
H	-1.642763	-2.800923	-0.307812
H	-3.649361	1.196020	-0.603811
H	-4.363833	1.672894	0.931227
H	-2.786314	-0.735715	-2.266077
H	-2.713813	-2.476340	-2.521406
H	-3.769701	-1.825472	-1.269253
H	-2.565754	3.430615	-0.825406
H	-4.314690	3.592823	-0.643131
H	-3.254931	3.929678	0.725837

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	C7	1.841362
S1	C11	1.807030
S2	C11	1.809432
S2	P4	2.092851
S3	P4	1.927227
P4	O5	1.601826
P4	O6	1.598814
O5	C12	1.431229
O6	C13	1.435376
C7	C8	1.526893
C7	C9	1.523310
C7	C10	1.524037
C8	H16	1.091694
C8	H18	1.090843
C8	H17	1.090447
C9	H21	1.088961
C9	H19	1.092945
C9	H20	1.089663
C10	H22	1.091091
C10	H23	1.090149
C10	H24	1.092812
C11	H26	1.090458
C11	H25	1.090386
C12	H27	1.090976
C12	H28	1.089754
C12	C14	1.511248
C13	H29	1.093641
C13	H30	1.089869
C13	C15	1.510978
C14	H31	1.089959
C14	H33	1.090066
C14	H32	1.090640
C15	H34	1.089204
C15	H35	1.090648
C15	H36	1.089403

Total SCF energy

	Value	Units
Total Energy	-2042.17942999	Eh
Nuclear Repulsion	1726.23266230	Eh
Electronic Energy	-3768.41209229	Eh
One Electron Energy	-6247.45403234	Eh
Two Electron Energy	2479.04194005	Eh
Potential Energy	-4079.18626068	Eh
Kinetic Energy	2037.00683070	Eh
Virial Ratio	2.00253931
Dispersion correction	-0.018318379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.81432	-7.73714	0.07719
y	-7.21040	6.86097	-0.34943
z	-14.16060	13.67701	-0.48359
μ [Debye]			1.52913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17942999	Eh
Final Single Point Energy	-2042.19774837
Nuclear Repulsion	1726.2326623	Eh
Dispersion correction	-0.018318379	Eh

Report data

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