Terbufos_CONF8_gas

Title:	Terbufos_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391560
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_CONF8_gas
S	2.008163	0.311934	-1.018238
S	-0.053601	-1.624273	0.271645
S	-1.819300	0.381749	-1.840626
P	-1.394197	-0.058971	-0.016951
O	-2.617081	-0.535460	0.906521
O	-0.750007	1.094905	0.878522
C	3.356150	0.080562	0.213446
C	2.820886	-0.325409	1.580591
C	4.373773	-0.933493	-0.294789
C	3.996876	1.465158	0.299726
C	1.143141	-1.259733	-1.065509
C	-3.781305	-1.175791	0.374521
C	-1.137711	2.468164	0.759976
C	-3.536757	-2.617485	-0.012105
C	0.051899	3.330376	1.109652
H	2.423418	-1.339380	1.583994
H	3.631198	-0.290882	2.313632
H	2.024837	0.339387	1.913773
H	3.940352	-1.928757	-0.404294
H	5.200420	-1.024330	0.414178
H	4.783766	-0.636426	-1.259544
H	3.291562	2.206390	0.678108
H	4.847375	1.434586	0.983531
H	4.362236	1.805308	-0.670486
H	0.601064	-1.273881	-2.010823
H	1.834035	-2.103086	-1.064362
H	-4.523477	-1.109333	1.169901
H	-4.150424	-0.607399	-0.482415
H	-1.476902	2.674549	-0.258031
H	-1.973206	2.653682	1.439748
H	-3.128421	-3.192418	0.818441
H	-4.481397	-3.075264	-0.307619
H	-2.851753	-2.695718	-0.855710
H	0.869167	3.159517	0.409960
H	-0.229382	4.382335	1.058206
H	0.408842	3.127466	2.119393

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	1.840556
S1	C11	1.794613
S2	P4	2.081023
S2	C11	1.831137
S3	P4	1.923730
P4	O6	1.596334
P4	O5	1.604770
O5	C12	1.431246
O6	C13	1.431855
C7	C10	1.528097
C7	C9	1.523866
C7	C8	1.523288
C8	H17	1.093228
C8	H16	1.089096
C8	H18	1.089338
C9	H20	1.092809
C9	H19	1.091052
C9	H21	1.089539
C10	H24	1.091101
C10	H22	1.090901
C10	H23	1.091729
C11	H25	1.089801
C11	H26	1.090220
C12	H27	1.089892
C12	C14	1.512536
C12	H28	1.092546
C13	H29	1.092696
C13	C15	1.510250
C13	H30	1.092959
C14	H33	1.089505
C14	H32	1.090520
C14	H31	1.089538
C15	H35	1.090130
C15	H36	1.090026
C15	H34	1.089352

Total SCF energy

	Value	Units
Total Energy	-2042.17991825	Eh
Nuclear Repulsion	1736.39244924	Eh
Electronic Energy	-3778.57236749	Eh
One Electron Energy	-6267.94465145	Eh
Two Electron Energy	2489.37228396	Eh
Potential Energy	-4079.19404754	Eh
Kinetic Energy	2037.01412929	Eh
Virial Ratio	2.00253596
Dispersion correction	-0.018378466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.97126	-14.68257	0.28869
y	2.94541	-3.08557	-0.14016
z	7.99378	-7.24637	0.74741
μ [Debye]			2.06747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17991825	Eh
Final Single Point Energy	-2042.19829671
Nuclear Repulsion	1736.39244924	Eh
Dispersion correction	-0.018378466	Eh

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