Terbufos_CONF173_gas

Title:	Terbufos_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391839
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_CONF173_gas
S	2.470644	-1.726084	0.406435
S	-0.252380	-0.617309	1.029511
S	-0.795257	1.140730	-1.833694
P	-1.551580	0.484801	-0.196436
O	-2.865322	-0.382370	-0.438102
O	-2.072236	1.554459	0.882812
C	3.379572	-0.250467	-0.220476
C	2.736994	1.049362	0.244462
C	4.770092	-0.400628	0.393875
C	3.472367	-0.292246	-1.740782
C	0.797903	-1.483828	-0.197238
C	-3.544241	-1.082538	0.614576
C	-1.223823	2.632669	1.305814
C	-3.407209	-2.573683	0.419021
C	-1.568271	3.909429	0.575983
H	3.365667	1.892109	-0.054277
H	1.756069	1.205424	-0.205792
H	2.625683	1.073623	1.328171
H	4.733763	-0.365662	1.483010
H	5.409522	0.416048	0.053704
H	5.244492	-1.337421	0.097613
H	3.940080	-1.214036	-2.085332
H	2.493406	-0.207803	-2.214389
H	4.070645	0.548525	-2.100373
H	0.780283	-0.923053	-1.133236
H	0.372865	-2.468043	-0.384995
H	-3.164928	-0.790402	1.596725
H	-4.588303	-0.771525	0.564579
H	-1.384824	2.734254	2.379573
H	-0.170771	2.373047	1.158890
H	-2.367949	-2.887401	0.514224
H	-3.985307	-3.099340	1.179585
H	-3.776899	-2.881894	-0.558196
H	-2.615868	4.174462	0.715238
H	-0.959604	4.726817	0.964274
H	-1.371162	3.816076	-0.490570

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	1.794762
S1	C7	1.842990
S2	P4	2.098931
S2	C11	1.832720
S3	P4	1.919083
P4	O6	1.606246
P4	O5	1.592578
O5	C12	1.435025
O6	C13	1.435713
C7	C10	1.523708
C7	C8	1.522705
C7	C9	1.527587
C8	H16	1.093022
C8	H18	1.089681
C8	H17	1.090549
C9	H21	1.091058
C9	H19	1.090302
C9	H20	1.091580
C10	H24	1.092766
C10	H23	1.090779
C10	H22	1.089572
C11	H25	1.091271
C11	H26	1.088388
C12	H28	1.090548
C12	H27	1.092629
C12	C14	1.510143
C13	H30	1.094490
C13	H29	1.090504
C13	C15	1.510435
C14	H33	1.089320
C14	H31	1.089745
C14	H32	1.090399
C15	H36	1.088624
C15	H34	1.089538
C15	H35	1.090582

Total SCF energy

	Value	Units
Total Energy	-2042.18069509	Eh
Nuclear Repulsion	1707.22663258	Eh
Electronic Energy	-3749.40732767	Eh
One Electron Energy	-6209.08606637	Eh
Two Electron Energy	2459.67873870	Eh
Potential Energy	-4079.17309678	Eh
Kinetic Energy	2036.99240169	Eh
Virial Ratio	2.00254704
Dispersion correction	-0.018223578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.42064	-11.50966	-0.08902
y	4.00063	-3.88846	0.11217
z	2.31690	-1.50043	0.81647
μ [Debye]			2.10698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18069509	Eh
Final Single Point Energy	-2042.19891867
Nuclear Repulsion	1707.22663258	Eh
Dispersion correction	-0.018223578	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License