Terbufos_CONF616_gas

Title:	Terbufos_CONF616_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391581
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_CONF616_gas
S	2.610342	-1.701886	0.050470
S	0.058589	-0.500471	-1.018176
S	-2.780927	1.128284	-1.387685
P	-1.644855	0.276090	-0.099567
O	-2.234387	-0.938763	0.764432
O	-1.133796	1.156578	1.139318
C	3.518367	-0.119524	0.323970
C	4.976753	-0.565032	0.423231
C	3.347583	0.827969	-0.857781
C	3.089990	0.548126	1.622907
C	0.889203	-1.330099	0.394655
C	-2.939401	-2.000147	0.106630
C	-1.096720	2.587146	1.078534
C	-4.431487	-1.827183	0.268351
C	0.025587	3.114032	0.212826
H	5.619037	0.310211	0.538736
H	5.141013	-1.220584	1.278552
H	5.299318	-1.091590	-0.476339
H	2.315555	1.154860	-0.972255
H	3.650948	0.354356	-1.790894
H	3.966942	1.717040	-0.712451
H	2.066649	0.922740	1.577077
H	3.167618	-0.133309	2.470446
H	3.733461	1.407975	1.822271
H	0.409283	-2.291685	0.568095
H	0.781136	-0.734769	1.298689
H	-2.667402	-2.050105	-0.951855
H	-2.597159	-2.923703	0.575048
H	-2.059216	2.961647	0.724190
H	-0.971648	2.904662	2.113268
H	-4.709808	-1.774917	1.320349
H	-4.774765	-0.921476	-0.228794
H	-4.950654	-2.676919	-0.175704
H	0.996732	2.742865	0.538713
H	-0.115094	2.845780	-0.833754
H	0.046166	4.202509	0.275385

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	1.844771
S1	C11	1.794160
S2	P4	2.085332
S2	C11	1.836925
S3	P4	1.917327
P4	O6	1.603520
P4	O5	1.603094
O5	C12	1.433975
O6	C13	1.432339
C7	C8	1.528143
C7	C9	1.524285
C7	C10	1.522005
C8	H16	1.091751
C8	H17	1.090093
C8	H18	1.091118
C9	H20	1.089513
C9	H19	1.088597
C9	H21	1.093240
C10	H24	1.092310
C10	H22	1.090717
C10	H23	1.090276
C11	H25	1.088601
C11	H26	1.087830
C12	H28	1.090642
C12	C14	1.510758
C12	H27	1.094015
C13	H29	1.091883
C13	H30	1.089557
C13	C15	1.512161
C14	H31	1.089447
C14	H32	1.088714
C14	H33	1.090308
C15	H36	1.090467
C15	H35	1.089532
C15	H34	1.089537

Total SCF energy

	Value	Units
Total Energy	-2042.17998910	Eh
Nuclear Repulsion	1705.46497752	Eh
Electronic Energy	-3747.64496662	Eh
One Electron Energy	-6205.39845403	Eh
Two Electron Energy	2457.75348741	Eh
Potential Energy	-4079.18202011	Eh
Kinetic Energy	2037.00203101	Eh
Virial Ratio	2.00254195
Dispersion correction	-0.018800421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.23024	-14.61251	0.61773
y	5.25816	-5.14530	0.11286
z	8.34252	-7.36876	0.97376
μ [Debye]			2.94514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1799891	Eh
Final Single Point Energy	-2042.19878952
Nuclear Repulsion	1705.46497752	Eh
Dispersion correction	-0.018800421	Eh

Report data

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