Terbufos_CONF177_gas

Title:	Terbufos_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391835
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_CONF177_gas
S	2.471458	-1.725110	0.411237
S	-0.252827	-0.617728	1.031317
S	-0.793604	1.138235	-1.833642
P	-1.551020	0.483662	-0.196332
O	-2.864848	-0.383324	-0.438185
O	-2.072061	1.554219	0.881872
C	3.379941	-0.249796	-0.217009
C	2.736352	1.050272	0.245866
C	4.770170	-0.398397	0.398379
C	3.473691	-0.293494	-1.737204
C	0.798962	-1.484616	-0.193860
C	-3.544576	-1.082691	0.614515
C	-1.223791	2.632906	1.304007
C	-3.408213	-2.573976	0.419605
C	-1.567402	3.908713	0.572162
H	3.364622	1.893011	-0.053752
H	1.755544	1.205111	-0.205051
H	2.624545	1.075961	1.329498
H	5.245335	-1.335241	0.103490
H	4.733134	-0.362185	1.487452
H	5.409293	0.418292	0.057633
H	3.941642	-1.215723	-2.080266
H	2.495017	-0.209696	-2.211530
H	4.072182	0.546826	-2.097502
H	0.781611	-0.924744	-1.130390
H	0.374755	-2.469290	-0.381002
H	-3.165530	-0.790342	1.596701
H	-4.588457	-0.771177	0.563953
H	-1.385625	2.736005	2.377477
H	-0.170700	2.372864	1.158310
H	-3.986929	-3.099062	1.180094
H	-3.777596	-2.882346	-0.557668
H	-2.369154	-2.888161	0.515396
H	-1.369037	3.814102	-0.494041
H	-2.615166	4.173856	0.709838
H	-0.959263	4.726610	0.960200

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	C11	1.794776
S1	C7	1.842983
S2	P4	2.098925
S2	C11	1.832707
S3	P4	1.919096
P4	O6	1.606269
P4	O5	1.592577
O5	C12	1.435034
O6	C13	1.435732
C7	C10	1.523710
C7	C8	1.522707
C7	C9	1.527587
C8	H16	1.093025
C8	H18	1.089688
C8	H17	1.090544
C9	H19	1.091063
C9	H20	1.090304
C9	H21	1.091589
C10	H24	1.092769
C10	H23	1.090784
C10	H22	1.089576
C11	H25	1.091259
C11	H26	1.088373
C12	H28	1.090543
C12	H27	1.092627
C12	C14	1.510138
C13	H30	1.094463
C13	H29	1.090485
C13	C15	1.510414
C14	H32	1.089311
C14	H33	1.089739
C14	H31	1.090399
C15	H34	1.088618
C15	H35	1.089525
C15	H36	1.090579

Total SCF energy

	Value	Units
Total Energy	-2042.18069090	Eh
Nuclear Repulsion	1707.25342692	Eh
Electronic Energy	-3749.43411782	Eh
One Electron Energy	-6209.13984008	Eh
Two Electron Energy	2459.70572226	Eh
Potential Energy	-4079.17319060	Eh
Kinetic Energy	2036.99249970	Eh
Virial Ratio	2.00254699
Dispersion correction	-0.018224543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.41564	-11.50549	-0.08984
y	4.00935	-3.89655	0.11280
z	2.31262	-1.49701	0.81561
μ [Debye]			2.10527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1806909	Eh
Final Single Point Energy	-2042.19891544
Nuclear Repulsion	1707.25342692	Eh
Dispersion correction	-0.018224543	Eh

Report data

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