Terbufos_CONF7_water

Title:	Terbufos_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390841
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_CONF7_water
S	1.960331	-0.121227	-0.993226
S	-0.196876	-1.512348	0.763201
S	-1.667849	0.063232	-1.873600
P	-1.391119	0.025897	0.035460
O	-2.709251	-0.116127	0.937527
O	-0.704536	1.305794	0.699079
C	3.334388	-0.038927	0.232064
C	4.028741	1.282395	-0.093519
C	2.813821	-0.010469	1.662015
C	4.294739	-1.201688	0.028306
C	1.051443	-1.611272	-0.578914
C	-3.891156	-0.811927	0.496953
C	-0.973997	2.651133	0.250254
C	-3.729080	-2.312715	0.511514
C	0.322337	3.419066	0.200997
H	4.391563	1.312113	-1.123078
H	3.364335	2.135413	0.059137
H	4.890101	1.409805	0.565016
H	3.649127	0.157054	2.346536
H	2.342735	-0.950980	1.947445
H	2.088763	0.789978	1.811914
H	3.819275	-2.165408	0.219380
H	4.695452	-1.214972	-0.985220
H	5.133246	-1.114145	0.723160
H	0.537750	-1.928173	-1.485699
H	1.717351	-2.421794	-0.281463
H	-4.669607	-0.499539	1.190541
H	-4.167660	-0.459144	-0.498404
H	-1.445038	2.632640	-0.734531
H	-1.677653	3.101564	0.951224
H	-3.009841	-2.654562	-0.232455
H	-3.416981	-2.674638	1.491211
H	-4.690598	-2.770005	0.276217
H	0.116384	4.446101	-0.101716
H	0.810861	3.450266	1.175390
H	1.010939	2.982844	-0.522500

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	1.842862
S1	C11	1.793869
S2	P4	2.078947
S2	C11	1.835581
S3	P4	1.929374
P4	O5	1.603548
P4	O6	1.596848
O5	C12	1.440535
O6	C13	1.443603
C7	C8	1.527751
C7	C9	1.522025
C7	C10	1.521777
C8	H18	1.091715
C8	H16	1.092023
C8	H17	1.091961
C9	H19	1.092872
C9	H21	1.090364
C9	H20	1.089933
C10	H22	1.091481
C10	H24	1.092511
C10	H23	1.089946
C11	H26	1.090347
C11	H25	1.089296
C12	H27	1.088410
C12	C14	1.509584
C12	H28	1.091625
C13	C15	1.507524
C13	H30	1.090586
C13	H29	1.091798
C14	H32	1.090046
C14	H31	1.089795
C14	H33	1.090411
C15	H35	1.090445
C15	H34	1.090345
C15	H36	1.089913

Solvation input


CPCM Dielectric	-0.01901627Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18533694	Eh
Nuclear Repulsion	1739.77697871	Eh
Electronic Energy	-3781.96231565	Eh
One Electron Energy	-6275.52537714	Eh
Two Electron Energy	2493.56306149	Eh
Potential Energy	-4079.16285384	Eh
Kinetic Energy	2036.97751690	Eh
Virial Ratio	2.00255664
Dispersion correction	-0.018584825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.19797	-14.77559	0.42239
y	4.06755	-4.16204	-0.09450
z	6.47551	-5.43787	1.03764
μ [Debye]			2.85772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18533694	Eh
Final Single Point Energy	-2042.20392176
CPCM Dielectric	-0.01901627	Eh
Nuclear Repulsion	1739.77697871	Eh
Dispersion correction	-0.018584825	Eh

Report data

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