Terbufos_CONF19_gas

Title:	Terbufos_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391824
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_CONF19_gas
S	1.963598	0.109861	-1.044428
S	-0.108100	-1.622296	0.499480
S	-1.777625	0.371752	-1.710208
P	-1.384500	-0.019143	0.133196
O	-2.642162	-0.411245	1.052091
O	-0.715543	1.144614	0.996855
C	3.351439	-0.039572	0.155047
C	4.291525	-1.169415	-0.246786
C	4.066447	1.304965	0.026852
C	2.856020	-0.224350	1.583917
C	1.048301	-1.426384	-0.906599
C	-3.811228	-1.045649	0.522952
C	-1.106657	2.514588	0.822729
C	-3.591866	-2.501310	0.175481
C	-0.025792	3.279294	0.097432
H	4.668057	-1.032659	-1.260115
H	5.146767	-1.205742	0.432398
H	3.806602	-2.145529	-0.195183
H	3.414900	2.131333	0.314598
H	4.414115	1.484522	-0.991562
H	4.937676	1.322155	0.684475
H	2.392953	-1.197840	1.737773
H	3.699607	-0.149331	2.275239
H	2.120715	0.532973	1.852567
H	0.469849	-1.509054	-1.826354
H	1.709160	-2.291696	-0.849874
H	-4.560443	-0.944898	1.307872
H	-4.160237	-0.492695	-0.352256
H	-2.051677	2.583844	0.278028
H	-1.272244	2.910315	1.825524
H	-3.200040	-3.062574	1.023078
H	-4.543447	-2.947922	-0.114712
H	-2.903442	-2.615075	-0.661095
H	-0.305071	4.330936	0.026585
H	0.924775	3.215778	0.626526
H	0.115465	2.890020	-0.909017

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	1.840427
S1	C11	1.793548
S2	P4	2.081697
S2	C11	1.831039
S3	P4	1.924963
P4	O6	1.596164
P4	O5	1.606184
O5	C12	1.431493
O6	C13	1.435311
C7	C9	1.528218
C7	C10	1.523566
C7	C8	1.523738
C8	H18	1.091152
C8	H16	1.089639
C8	H17	1.092726
C9	H19	1.090961
C9	H20	1.091000
C9	H21	1.091698
C10	H23	1.093249
C10	H22	1.088938
C10	H24	1.089213
C11	H25	1.089674
C11	H26	1.090283
C12	H27	1.089758
C12	C14	1.512549
C12	H28	1.092499
C13	H29	1.092959
C13	H30	1.090696
C13	C15	1.509669
C14	H33	1.089371
C14	H32	1.090496
C14	H31	1.089479
C15	H36	1.088314
C15	H34	1.090398
C15	H35	1.089749

Total SCF energy

	Value	Units
Total Energy	-2042.17923632	Eh
Nuclear Repulsion	1743.87907348	Eh
Electronic Energy	-3786.05830980	Eh
One Electron Energy	-6282.95772093	Eh
Two Electron Energy	2496.89941113	Eh
Potential Energy	-4079.19578327	Eh
Kinetic Energy	2037.01654695	Eh
Virial Ratio	2.00253444
Dispersion correction	-0.018721911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.71224	-14.44586	0.26638
y	2.75050	-2.88388	-0.13337
z	5.09460	-4.42275	0.67185
μ [Debye]			1.86806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17923632	Eh
Final Single Point Energy	-2042.19795823
Nuclear Repulsion	1743.87907348	Eh
Dispersion correction	-0.018721911	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License