Terbufos_CONF110_gas

Title:	Terbufos_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391877
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_CONF110_gas
S	2.253262	0.442174	-1.037587
S	0.283825	-1.774809	-0.099083
S	-1.778037	0.249793	-1.890114
P	-1.245197	-0.350420	-0.141061
O	-2.282776	-1.219460	0.710495
O	-0.855817	0.803434	0.897988
C	3.380856	0.081663	0.379001
C	2.652996	0.260382	1.707202
C	3.980109	-1.312914	0.271063
C	4.479774	1.134403	0.244597
C	1.389300	-1.095829	-1.375943
C	-3.696346	-1.158903	0.485454
C	-0.540591	2.149797	0.520114
C	-4.321877	0.103291	1.034532
C	-1.755425	3.043509	0.611963
H	1.824935	-0.436722	1.814756
H	3.346585	0.094892	2.535862
H	2.255055	1.270568	1.803145
H	3.236694	-2.093669	0.434911
H	4.746843	-1.440109	1.038487
H	4.451309	-1.476053	-0.699095
H	4.070438	2.146232	0.253185
H	5.172407	1.054954	1.085119
H	5.046361	1.007954	-0.677832
H	0.800806	-0.905916	-2.275317
H	2.085054	-1.903386	-1.601739
H	-3.900757	-1.256173	-0.583429
H	-4.095474	-2.039793	0.986691
H	0.235063	2.470864	1.215413
H	-0.113295	2.175880	-0.482639
H	-5.406799	0.039605	0.944852
H	-4.076944	0.245556	2.086377
H	-3.998845	0.983246	0.479764
H	-2.497859	2.772736	-0.137961
H	-2.215385	2.996347	1.598850
H	-1.460639	4.077427	0.427783

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	1.846120
S1	C11	1.796209
S2	C11	1.820291
S2	P4	2.090109
S3	P4	1.924412
P4	O6	1.600818
P4	O5	1.599046
O5	C12	1.432652
O6	C13	1.433475
C7	C10	1.527726
C7	C8	1.525070
C7	C9	1.521709
C8	H17	1.093220
C8	H18	1.089971
C8	H16	1.087753
C9	H19	1.090454
C9	H20	1.092245
C9	H21	1.090803
C10	H23	1.092030
C10	H24	1.089902
C10	H22	1.091525
C11	H26	1.089590
C11	H25	1.091451
C12	H27	1.092591
C12	H28	1.089270
C12	C14	1.511922
C13	C15	1.510953
C13	H29	1.090029
C13	H30	1.090310
C14	H31	1.090483
C14	H32	1.089316
C14	H33	1.089237
C15	H35	1.089832
C15	H36	1.090783
C15	H34	1.089455

Total SCF energy

	Value	Units
Total Energy	-2042.17862564	Eh
Nuclear Repulsion	1740.71364121	Eh
Electronic Energy	-3782.89226685	Eh
One Electron Energy	-6276.35653637	Eh
Two Electron Energy	2493.46426952	Eh
Potential Energy	-4079.19624378	Eh
Kinetic Energy	2037.01761814	Eh
Virial Ratio	2.00253361
Dispersion correction	-0.019228013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.18059	-8.91118	0.26941
y	9.76897	-9.60321	0.16576
z	11.07116	-10.29297	0.77819
μ [Debye]			2.13517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17862564	Eh
Final Single Point Energy	-2042.19785365
Nuclear Repulsion	1740.71364121	Eh
Dispersion correction	-0.019228013	Eh

Report data

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