Terbufos_CONF189_gas

Title:	Terbufos_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391825
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_CONF189_gas
S	2.907743	-0.301389	1.172049
S	-0.092415	-0.347101	1.372870
S	-0.936773	0.810609	-1.731705
P	-1.494962	0.483838	0.088576
O	-2.733354	-0.519505	0.265764
O	-1.989547	1.766969	0.902662
C	3.185102	-1.124676	-0.453360
C	2.007212	-2.005070	-0.848700
C	3.463924	-0.086306	-1.533309
C	4.427858	-1.978542	-0.211488
C	1.395157	0.631987	0.929245
C	-3.007043	-1.585043	-0.652628
C	-2.871680	2.722733	0.291107
C	-2.060816	-2.754629	-0.498297
C	-2.114647	3.978287	-0.069691
H	1.119740	-1.415968	-1.080476
H	2.262309	-2.572048	-1.747717
H	1.751911	-2.712063	-0.060265
H	4.301562	0.556072	-1.262802
H	2.595279	0.544378	-1.727743
H	3.707323	-0.585278	-2.474588
H	4.253159	-2.734247	0.555059
H	4.700796	-2.494757	-1.133825
H	5.282032	-1.372641	0.094472
H	1.441201	1.502141	1.580890
H	1.298857	0.980017	-0.100078
H	-4.030852	-1.885009	-0.431271
H	-2.979252	-1.201109	-1.674933
H	-3.353157	2.299950	-0.594306
H	-3.651120	2.924208	1.026252
H	-2.038659	-3.120796	0.527539
H	-2.392184	-3.570899	-1.141096
H	-1.044558	-2.494722	-0.791854
H	-1.618805	4.403433	0.802441
H	-1.366232	3.772838	-0.833662
H	-2.804706	4.726173	-0.461653

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	1.843009
S1	C11	1.793895
S2	C11	1.835289
S2	P4	2.075333
S3	P4	1.931781
P4	O5	1.603654
P4	O6	1.598054
O5	C12	1.433081
O6	C13	1.437234
C7	C9	1.523891
C7	C10	1.527099
C7	C8	1.522765
C8	H17	1.093055
C8	H16	1.090123
C8	H18	1.089333
C9	H21	1.092805
C9	H20	1.090922
C9	H19	1.089707
C10	H22	1.090506
C10	H24	1.091027
C10	H23	1.091640
C11	H26	1.090827
C11	H25	1.088085
C12	C14	1.512314
C12	H28	1.092376
C12	H27	1.089570
C13	H30	1.090210
C13	C15	1.509864
C13	H29	1.092942
C14	H31	1.089453
C14	H32	1.090547
C14	H33	1.089269
C15	H35	1.089030
C15	H36	1.090481
C15	H34	1.089597

Total SCF energy

	Value	Units
Total Energy	-2042.18180145	Eh
Nuclear Repulsion	1709.88619339	Eh
Electronic Energy	-3752.06799485	Eh
One Electron Energy	-6214.57069395	Eh
Two Electron Energy	2462.50269910	Eh
Potential Energy	-4079.18734446	Eh
Kinetic Energy	2037.00554300	Eh
Virial Ratio	2.00254111
Dispersion correction	-0.018381763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.25130	-8.73509	-0.48379
y	-5.19296	5.09359	-0.09937
z	-10.33235	9.95605	-0.37629
μ [Debye]			1.57822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18180145	Eh
Final Single Point Energy	-2042.20018322
Nuclear Repulsion	1709.88619339	Eh
Dispersion correction	-0.018381763	Eh

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