Terbufos_CONF374_gas

Title:	Terbufos_CONF374_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391696
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_CONF374_gas
S	1.719140	-1.134845	1.266529
S	0.508822	1.030384	-0.607240
S	-2.482086	0.974391	-1.938570
P	-1.523750	0.644227	-0.315767
O	-1.599059	-0.811963	0.335096
O	-1.946081	1.460972	0.995738
C	3.174465	-1.390684	0.159774
C	3.905023	-2.576848	0.786257
C	2.721539	-1.750544	-1.251416
C	4.085280	-0.171857	0.141143
C	1.222853	0.573546	1.015663
C	-1.345981	-1.961903	-0.481893
C	-2.554829	2.754360	0.905866
C	-1.451630	-3.189719	0.386890
C	-1.580205	3.841266	0.510359
H	4.757305	-2.856014	0.163188
H	4.275521	-2.339284	1.783314
H	3.257890	-3.452073	0.865263
H	2.153218	-0.945529	-1.714485
H	2.096944	-2.644156	-1.247248
H	3.590935	-1.953482	-1.882273
H	4.363809	0.139629	1.148735
H	5.003584	-0.411368	-0.399501
H	3.631160	0.676608	-0.372711
H	0.502497	0.793938	1.803037
H	2.064514	1.248408	1.164132
H	-2.071779	-1.988465	-1.298459
H	-0.346244	-1.887592	-0.918149
H	-3.390308	2.714914	0.203402
H	-2.959341	2.938164	1.900692
H	-0.702569	-3.173019	1.177077
H	-2.439013	-3.273858	0.839511
H	-1.284745	-4.078883	-0.221430
H	-2.080468	4.808603	0.566707
H	-0.717417	3.870056	1.175466
H	-1.224168	3.711793	-0.510881

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	1.796617
S1	C7	1.846167
S2	C11	1.830944
S2	P4	2.089359
S3	P4	1.913349
P4	O5	1.596804
P4	O6	1.601712
O5	C12	1.433137
O6	C13	1.432307
C7	C9	1.525155
C7	C8	1.527475
C7	C10	1.521667
C8	H16	1.092032
C8	H17	1.089875
C8	H18	1.091349
C9	H20	1.090265
C9	H21	1.093167
C9	H19	1.088793
C10	H22	1.090800
C10	H24	1.090946
C10	H23	1.092220
C11	H25	1.089699
C11	H26	1.088979
C12	H28	1.093305
C12	H27	1.092826
C12	C14	1.507806
C13	H30	1.089538
C13	C15	1.512509
C13	H29	1.092262
C14	H33	1.090191
C14	H31	1.088929
C14	H32	1.089436
C15	H36	1.089246
C15	H34	1.090495
C15	H35	1.089770

Total SCF energy

	Value	Units
Total Energy	-2042.18164650	Eh
Nuclear Repulsion	1724.70214016	Eh
Electronic Energy	-3766.88378666	Eh
One Electron Energy	-6244.08346061	Eh
Two Electron Energy	2477.19967395	Eh
Potential Energy	-4079.19455561	Eh
Kinetic Energy	2037.01290911	Eh
Virial Ratio	2.00253741
Dispersion correction	-0.018778937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.34471	-17.29778	1.04693
y	-8.42274	8.40136	-0.02138
z	4.24759	-3.60021	0.64738
μ [Debye]			3.12921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1816465	Eh
Final Single Point Energy	-2042.20042543
Nuclear Repulsion	1724.70214016	Eh
Dispersion correction	-0.018778937	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License