Terbufos_CONF318_gas

Title:	Terbufos_CONF318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391729
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_CONF318_gas
S	2.748418	-1.709845	0.054718
S	-0.105192	-1.097809	0.916179
S	-0.922668	0.775124	-1.844213
P	-1.255020	0.395923	0.016566
O	-2.759128	-0.040212	0.373236
O	-1.051408	1.604089	1.039793
C	3.407085	-0.032166	-0.322560
C	2.660103	1.054680	0.437830
C	4.854443	-0.112105	0.159066
C	3.362963	0.237027	-1.821434
C	1.023964	-1.639088	-0.426344
C	-3.382634	-1.113937	-0.334281
C	-1.400670	2.953104	0.701709
C	-4.786715	-1.279017	0.195573
C	-2.894140	3.181838	0.632183
H	2.599031	0.835554	1.502890
H	3.179324	2.008266	0.312402
H	1.648139	1.191825	0.060448
H	4.909895	-0.305182	1.230972
H	5.358925	0.835937	-0.036433
H	5.409361	-0.896528	-0.357811
H	3.837822	1.196701	-2.039992
H	3.886570	-0.536564	-2.382372
H	2.339679	0.300886	-2.194041
H	0.860614	-1.008650	-1.301327
H	0.733163	-2.653279	-0.693128
H	-3.390474	-0.890504	-1.404417
H	-2.803186	-2.031283	-0.188498
H	-0.953455	3.556114	1.490803
H	-0.922843	3.223508	-0.243013
H	-5.283193	-2.092568	-0.333194
H	-4.786059	-1.519440	1.258001
H	-5.375009	-0.374125	0.046793
H	-3.087525	4.247991	0.510252
H	-3.344129	2.666016	-0.215002
H	-3.390494	2.849760	1.543026

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	1.841409
S1	C11	1.791694
S2	C11	1.835850
S2	P4	2.088694
S3	P4	1.927887
P4	O5	1.606166
P4	O6	1.596282
O5	C12	1.429065
O6	C13	1.433920
C7	C10	1.523494
C7	C8	1.522304
C7	C9	1.527481
C8	H18	1.088713
C8	H17	1.093000
C8	H16	1.089082
C9	H21	1.091062
C9	H19	1.090567
C9	H20	1.091561
C10	H22	1.092810
C10	H24	1.090882
C10	H23	1.089614
C11	H25	1.090748
C11	H26	1.088266
C12	H28	1.094777
C12	H27	1.093241
C12	C14	1.509781
C13	H29	1.089170
C13	C15	1.512483
C13	H30	1.092674
C14	H32	1.089292
C14	H33	1.089520
C14	H31	1.089931
C15	H34	1.090389
C15	H35	1.089167
C15	H36	1.089164

Total SCF energy

	Value	Units
Total Energy	-2042.18114418	Eh
Nuclear Repulsion	1703.96683381	Eh
Electronic Energy	-3746.14797799	Eh
One Electron Energy	-6202.72818476	Eh
Two Electron Energy	2456.58020677	Eh
Potential Energy	-4079.18960828	Eh
Kinetic Energy	2037.00846410	Eh
Virial Ratio	2.00253935
Dispersion correction	-0.018059405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.94317	-3.48032	-0.53716
y	8.25652	-7.84294	0.41357
z	-2.04010	2.06788	0.02779
μ [Debye]			1.72459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18114418	Eh
Final Single Point Energy	-2042.19920359
Nuclear Repulsion	1703.96683381	Eh
Dispersion correction	-0.018059405	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License