Terbufos_CONF119_gas

Title:	Terbufos_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391869
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_CONF119_gas
S	2.034117	-0.149155	-0.994544
S	-0.004289	-0.776646	1.243641
S	-1.545927	0.078540	-1.679661
P	-1.612613	0.106187	0.243234
O	-2.817993	-0.665103	0.956331
O	-1.783208	1.558278	0.906038
C	3.600835	-0.155736	-0.026610
C	4.393963	1.007331	-0.619478
C	3.352733	0.086981	1.456286
C	4.354626	-1.462212	-0.242863
C	1.011582	-1.365751	-0.159030
C	-4.167285	-0.438886	0.517310
C	-1.201859	2.742573	0.353235
C	-4.657507	-1.613784	-0.296178
C	0.250778	2.909538	0.739017
H	3.881877	1.958012	-0.467444
H	5.371676	1.071814	-0.138047
H	4.559454	0.878458	-1.690117
H	2.767336	0.990323	1.623978
H	4.307962	0.197021	1.975776
H	2.825699	-0.741470	1.930527
H	4.558399	-1.632618	-1.299434
H	5.309011	-1.439629	0.289128
H	3.801006	-2.323465	0.134567
H	0.350866	-1.797212	-0.908640
H	1.617206	-2.174217	0.250912
H	-4.760576	-0.306308	1.422343
H	-4.242313	0.484638	-0.062634
H	-1.314165	2.733276	-0.733889
H	-1.804740	3.561202	0.746534
H	-5.701891	-1.462142	-0.571054
H	-4.077775	-1.720260	-1.211708
H	-4.589949	-2.542097	0.269962
H	0.600306	3.887319	0.405258
H	0.384035	2.853759	1.819220
H	0.879375	2.152690	0.269727

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	1.841615
S1	C11	1.795485
S2	P4	2.089716
S2	C11	1.829351
S3	P4	1.924250
P4	O6	1.605298
P4	O5	1.598855
O5	C12	1.436838
O6	C13	1.430424
C7	C10	1.523760
C7	C8	1.527504
C7	C9	1.522973
C8	H18	1.090992
C8	H16	1.090477
C8	H17	1.091722
C9	H20	1.092905
C9	H19	1.089420
C9	H21	1.090413
C10	H24	1.091194
C10	H22	1.089451
C10	H23	1.092875
C11	H26	1.090161
C11	H25	1.088402
C12	H27	1.090255
C12	C14	1.510783
C12	H28	1.093097
C13	C15	1.512237
C13	H29	1.092949
C13	H30	1.090093
C14	H33	1.089424
C14	H32	1.088862
C14	H31	1.090546
C15	H34	1.090697
C15	H35	1.089820
C15	H36	1.090040

Total SCF energy

	Value	Units
Total Energy	-2042.17900837	Eh
Nuclear Repulsion	1715.94630703	Eh
Electronic Energy	-3758.12531539	Eh
One Electron Energy	-6226.96364694	Eh
Two Electron Energy	2468.83833155	Eh
Potential Energy	-4079.19023100	Eh
Kinetic Energy	2037.01122263	Eh
Virial Ratio	2.00253695
Dispersion correction	-0.017962921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.81362	-15.44661	0.36701
y	3.27018	-3.05477	0.21541
z	2.60057	-2.00962	0.59095
μ [Debye]			1.85102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17900837	Eh
Final Single Point Energy	-2042.19697129
Nuclear Repulsion	1715.94630703	Eh
Dispersion correction	-0.017962921	Eh

Report data

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