Terbufos_CONF244_gas

Title:	Terbufos_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391785
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_CONF244_gas
S	1.714399	-1.291362	-0.924340
S	0.976534	1.584171	-0.021693
S	-1.593421	0.251200	-1.796285
P	-0.973696	0.861421	-0.080158
O	-1.013599	-0.183089	1.123004
O	-1.756251	2.102552	0.571783
C	3.061099	-1.600822	0.290437
C	4.421849	-1.310156	-0.329641
C	2.867911	-0.805767	1.575061
C	2.928244	-3.095022	0.582254
C	1.764896	0.473237	-1.243668
C	-2.057507	-1.161317	1.241246
C	-2.180070	3.206600	-0.238434
C	-1.503082	-2.542315	0.987000
C	-3.656802	3.107137	-0.541488
H	4.540506	-0.255209	-0.581331
H	5.217219	-1.558251	0.377336
H	4.578951	-1.893903	-1.236212
H	3.021007	0.262237	1.427018
H	3.591828	-1.139180	2.323208
H	1.865745	-0.938695	1.980905
H	3.706741	-3.403631	1.282489
H	1.962489	-3.328035	1.032681
H	3.035741	-3.696504	-0.321476
H	2.786843	0.839598	-1.344202
H	1.262160	0.617419	-2.199288
H	-2.449275	-1.067924	2.254924
H	-2.872773	-0.945711	0.546608
H	-1.953598	4.105384	0.335717
H	-1.600842	3.251567	-1.164592
H	-2.284293	-3.286504	1.146346
H	-1.141860	-2.632399	-0.035956
H	-0.679498	-2.767626	1.664602
H	-3.869606	2.230640	-1.151893
H	-4.244287	3.047780	0.374349
H	-3.981243	3.990590	-1.092154

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	1.793970
S1	C7	1.839850
S2	C11	1.830003
S2	P4	2.080669
S3	P4	1.923934
P4	O6	1.605561
P4	O5	1.593798
O5	C12	1.435498
O6	C13	1.433526
C7	C8	1.523359
C7	C10	1.528215
C7	C9	1.523054
C8	H17	1.092694
C8	H18	1.089639
C8	H16	1.091027
C9	H19	1.089031
C9	H20	1.093135
C9	H21	1.089365
C10	H22	1.091616
C10	H23	1.090808
C10	H24	1.090901
C11	H25	1.090277
C11	H26	1.089377
C12	H27	1.090755
C12	C14	1.509697
C12	H28	1.092550
C13	H29	1.090299
C13	C15	1.510785
C13	H30	1.093296
C14	H32	1.088593
C14	H33	1.090046
C14	H31	1.090642
C15	H36	1.090406
C15	H34	1.089094
C15	H35	1.089688

Total SCF energy

	Value	Units
Total Energy	-2042.17988800	Eh
Nuclear Repulsion	1736.18167315	Eh
Electronic Energy	-3778.36156115	Eh
One Electron Energy	-6267.53190630	Eh
Two Electron Energy	2489.17034515	Eh
Potential Energy	-4079.20247260	Eh
Kinetic Energy	2037.02258460	Eh
Virial Ratio	2.00253179
Dispersion correction	-0.018390442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.09799	-7.74390	0.35410
y	-10.18779	10.29859	0.11080
z	7.38019	-6.75701	0.62318
μ [Debye]			1.84350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.179888	Eh
Final Single Point Energy	-2042.19827844
Nuclear Repulsion	1736.18167315	Eh
Dispersion correction	-0.018390442	Eh

Report data

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