Terbufos_CONF59_gas

Title:	Terbufos_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391590
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_CONF59_gas
S	1.864826	-1.385553	0.831262
S	-0.326054	0.513691	1.583690
S	-0.364635	1.731887	-1.600159
P	-1.226199	0.596931	-0.314248
O	-1.413551	-0.891425	-0.843607
O	-2.700585	1.022760	0.155270
C	3.175884	-1.285503	-0.457474
C	4.300821	-0.359899	-0.010661
C	3.689392	-2.719850	-0.564422
C	2.586606	-0.839089	-1.788616
C	1.418888	0.344966	1.111910
C	-1.685092	-2.055365	-0.053038
C	-3.209104	2.355344	0.011922
C	-3.070682	-2.072487	0.552806
C	-2.649935	3.306076	1.045471
H	4.708400	-0.666612	0.952659
H	5.111466	-0.377756	-0.743094
H	3.970747	0.676359	0.073871
H	2.894977	-3.410327	-0.851437
H	4.119041	-3.065789	0.376221
H	4.466199	-2.774754	-1.329552
H	2.162571	0.163956	-1.745984
H	3.364422	-0.832313	-2.556495
H	1.792634	-1.510446	-2.113643
H	1.984726	0.769249	1.940577
H	1.595238	0.957488	0.225812
H	-1.561914	-2.884529	-0.748826
H	-0.917715	-2.156971	0.716012
H	-3.002062	2.717052	-0.997392
H	-4.288743	2.253244	0.119570
H	-3.840151	-1.898882	-0.198414
H	-3.247305	-3.053675	0.995045
H	-3.186355	-1.331163	1.341775
H	-3.141465	4.274484	0.946873
H	-2.820765	2.942814	2.058554
H	-1.580257	3.460107	0.907719

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	1.841120
S1	C11	1.808956
S2	C11	1.815452
S2	P4	2.102227
S3	P4	1.919371
P4	O6	1.604865
P4	O5	1.590762
O5	C12	1.433000
O6	C13	1.433499
C7	C9	1.527246
C7	C10	1.522653
C7	C8	1.523768
C8	H17	1.092668
C8	H18	1.090837
C8	H16	1.090036
C9	H20	1.090450
C9	H19	1.090977
C9	H21	1.091727
C10	H23	1.093015
C10	H24	1.089383
C10	H22	1.089827
C11	H26	1.091537
C11	H25	1.089439
C12	C14	1.512349
C12	H28	1.091160
C12	H27	1.089407
C13	H29	1.091977
C13	H30	1.089786
C13	C15	1.511550
C14	H33	1.088767
C14	H32	1.090642
C14	H31	1.089290
C15	H36	1.089455
C15	H35	1.089715
C15	H34	1.090476

Total SCF energy

	Value	Units
Total Energy	-2042.17832628	Eh
Nuclear Repulsion	1730.38705892	Eh
Electronic Energy	-3772.56538520	Eh
One Electron Energy	-6255.72083071	Eh
Two Electron Energy	2483.15544551	Eh
Potential Energy	-4079.17896841	Eh
Kinetic Energy	2037.00064213	Eh
Virial Ratio	2.00254182
Dispersion correction	-0.018592110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23424	-9.30050	-0.06627
y	-6.10686	5.87004	-0.23682
z	-0.53362	1.01055	0.47693
μ [Debye]			1.36394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17832628	Eh
Final Single Point Energy	-2042.19691839
Nuclear Repulsion	1730.38705892	Eh
Dispersion correction	-0.018592110	Eh

Report data

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