Terbufos_CONF260_gas

Title:	Terbufos_CONF260_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391773
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_CONF260_gas
S	1.772557	-1.337721	-0.803208
S	0.467356	1.167568	0.435149
S	-1.560054	0.909462	-2.287343
P	-1.395799	0.663950	-0.397336
O	-1.742725	-0.818463	0.059425
O	-2.341942	1.537732	0.562682
C	3.144162	-1.634561	0.388610
C	2.849675	-1.027104	1.753470
C	3.206629	-3.157059	0.496405
C	4.458068	-1.100929	-0.169354
C	1.579448	0.449197	-0.822242
C	-1.613267	-1.308679	1.397135
C	-2.504853	2.946079	0.363689
C	-1.322526	-2.788804	1.334390
C	-3.871553	3.349322	0.861078
H	1.891165	-1.367190	2.144249
H	3.629348	-1.317844	2.461753
H	2.829069	0.062388	1.727059
H	3.386265	-3.622849	-0.473461
H	2.282675	-3.568444	0.904781
H	4.023843	-3.446391	1.160121
H	4.686133	-1.544647	-1.138219
H	4.442179	-0.016794	-0.291841
H	5.279248	-1.332173	0.514025
H	2.537242	0.954281	-0.699125
H	1.188332	0.718824	-1.804047
H	-0.804560	-0.787123	1.916465
H	-2.543093	-1.108460	1.933698
H	-1.716827	3.470947	0.909460
H	-2.394822	3.185904	-0.697251
H	-0.380973	-2.972237	0.817819
H	-1.247731	-3.190858	2.345281
H	-2.112109	-3.329789	0.814522
H	-3.999013	4.425580	0.744821
H	-4.657572	2.853448	0.292965
H	-4.001622	3.107901	1.915481

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	1.841153
S1	C11	1.797423
S2	C11	1.825880
S2	P4	2.101906
S3	P4	1.912951
P4	O5	1.589508
P4	O6	1.606336
O5	C12	1.430573
O6	C13	1.431635
C7	C9	1.527587
C7	C10	1.523954
C7	C8	1.522685
C8	H17	1.092742
C8	H18	1.090007
C8	H16	1.089545
C9	H20	1.090734
C9	H21	1.091820
C9	H19	1.090811
C10	H24	1.093077
C10	H23	1.091148
C10	H22	1.089770
C11	H25	1.089788
C11	H26	1.090693
C12	C14	1.509714
C12	H28	1.092046
C12	H27	1.093495
C13	H30	1.093260
C13	C15	1.509261
C13	H29	1.092857
C14	H32	1.090478
C14	H31	1.089502
C14	H33	1.089206
C15	H34	1.089997
C15	H36	1.089480
C15	H35	1.089252

Total SCF energy

	Value	Units
Total Energy	-2042.18124380	Eh
Nuclear Repulsion	1708.45039921	Eh
Electronic Energy	-3750.63164301	Eh
One Electron Energy	-6211.68025696	Eh
Two Electron Energy	2461.04861395	Eh
Potential Energy	-4079.18208281	Eh
Kinetic Energy	2037.00083901	Eh
Virial Ratio	2.00254315
Dispersion correction	-0.017817338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.93061	-12.14408	0.78653
y	-8.59533	8.72588	0.13055
z	15.27818	-13.71840	1.55977
μ [Debye]			4.45255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1812438	Eh
Final Single Point Energy	-2042.19906114
Nuclear Repulsion	1708.45039921	Eh
Dispersion correction	-0.017817338	Eh

Report data

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