Terbufos_CONF343_gas

Title:	Terbufos_CONF343_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391714
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_CONF343_gas
S	2.125296	0.246390	-0.997129
S	0.130676	-1.825355	0.178238
S	-1.474129	0.287891	-1.970242
P	-1.232979	-0.281818	-0.148549
O	-2.468602	-0.996510	0.579077
O	-0.861147	0.886715	0.888072
C	3.421556	0.120571	0.302185
C	4.492515	-0.884359	-0.101541
C	4.015172	1.528707	0.336250
C	2.832986	-0.226055	1.663474
C	1.371233	-1.381871	-1.086923
C	-3.731794	-0.322187	0.643589
C	-0.533620	2.224762	0.499560
C	-4.808938	-1.344320	0.912829
C	-1.761642	3.105689	0.503398
H	5.299383	-0.887664	0.635041
H	4.102972	-1.902351	-0.147829
H	4.920677	-0.640546	-1.073169
H	4.821467	1.570309	1.070771
H	3.267437	2.269969	0.621516
H	4.429000	1.818386	-0.630538
H	2.022108	0.449873	1.932606
H	2.434680	-1.238577	1.694823
H	3.610100	-0.152181	2.428558
H	0.889216	-1.427521	-2.062978
H	2.117041	-2.175902	-1.047164
H	-3.697612	0.428840	1.436997
H	-3.924267	0.194392	-0.301110
H	0.199734	2.568210	1.229802
H	-0.054562	2.229396	-0.480119
H	-4.862562	-2.079525	0.111157
H	-4.637345	-1.868166	1.852350
H	-5.775531	-0.844446	0.977764
H	-1.476447	4.136793	0.291867
H	-2.466763	2.792737	-0.266564
H	-2.264307	3.089295	1.470544

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	1.839657
S1	C11	1.796638
S2	P4	2.085390
S2	C11	1.826552
S3	P4	1.923873
P4	O5	1.602182
P4	O6	1.605712
O5	C12	1.433362
O6	C13	1.431288
C7	C10	1.523047
C7	C9	1.528525
C7	C8	1.523100
C8	H17	1.090960
C8	H16	1.092520
C8	H18	1.089417
C9	H20	1.090850
C9	H21	1.090801
C9	H19	1.091496
C10	H24	1.093031
C10	H22	1.089419
C10	H23	1.088500
C11	H26	1.090090
C11	H25	1.089545
C12	C14	1.509134
C12	H28	1.093781
C12	H27	1.093026
C13	H29	1.090421
C13	C15	1.511319
C13	H30	1.090545
C14	H32	1.089293
C14	H33	1.090134
C14	H31	1.089073
C15	H36	1.090097
C15	H34	1.090531
C15	H35	1.089943

Total SCF energy

	Value	Units
Total Energy	-2042.17955278	Eh
Nuclear Repulsion	1730.58169345	Eh
Electronic Energy	-3772.76124623	Eh
One Electron Energy	-6256.17984205	Eh
Two Electron Energy	2483.41859582	Eh
Potential Energy	-4079.19493488	Eh
Kinetic Energy	2037.01538210	Eh
Virial Ratio	2.00253517
Dispersion correction	-0.018316849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02383	-8.65014	0.37368
y	8.72775	-8.36231	0.36544
z	10.45702	-9.54409	0.91293
μ [Debye]			2.67387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17955278	Eh
Final Single Point Energy	-2042.19786963
Nuclear Repulsion	1730.58169345	Eh
Dispersion correction	-0.018316849	Eh

Report data

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