Terbufos_CONF528_water

Title:	Terbufos_CONF528_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390907
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_CONF528_water
S	1.720948	-0.800700	1.165864
S	-0.033441	-0.905141	-1.435416
S	-2.876902	0.788163	-1.505285
P	-1.375290	0.289439	-0.401402
O	-1.732655	-0.460757	0.971023
O	-0.444877	1.478220	0.112399
C	3.326154	-0.264358	0.435773
C	3.907607	0.670812	1.492789
C	4.239232	-1.464578	0.235224
C	3.126174	0.489413	-0.870513
C	0.919839	-1.763416	-0.113347
C	-2.916175	-1.267886	1.127522
C	-0.996701	2.589826	0.853763
C	-2.834836	-2.580459	0.387819
C	-0.997743	3.833403	0.001235
H	4.031577	0.172984	2.456141
H	4.892628	1.013783	1.170778
H	3.280187	1.550963	1.640632
H	4.415136	-1.992534	1.172830
H	5.206059	-1.134658	-0.153049
H	3.829329	-2.175887	-0.483756
H	2.757249	-0.157074	-1.666631
H	2.427507	1.317810	-0.755635
H	4.084481	0.897847	-1.200692
H	1.641227	-2.366772	-0.666191
H	0.246067	-2.456902	0.386126
H	-2.998534	-1.431647	2.200671
H	-3.787143	-0.693975	0.806601
H	-2.003954	2.362682	1.209818
H	-0.358458	2.709914	1.728755
H	-2.800513	-2.440735	-0.692891
H	-1.966336	-3.163903	0.693976
H	-3.726229	-3.165961	0.614687
H	-1.661616	3.724827	-0.856370
H	-1.349204	4.677073	0.595946
H	0.003259	4.072005	-0.359045

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	1.843199
S1	C11	1.790245
S2	P4	2.072864
S2	C11	1.842076
S3	P4	1.929280
P4	O6	1.594635
P4	O5	1.604386
O5	C12	1.441065
O6	C13	1.445613
C7	C10	1.521363
C7	C8	1.526405
C7	C9	1.521335
C8	H17	1.091598
C8	H16	1.091443
C8	H18	1.090953
C9	H19	1.090314
C9	H21	1.091290
C9	H20	1.092867
C10	H24	1.092789
C10	H23	1.089759
C10	H22	1.089888
C11	H25	1.090906
C11	H26	1.088285
C12	H28	1.091306
C12	H27	1.088692
C12	C14	1.508849
C13	H30	1.089673
C13	H29	1.092213
C13	C15	1.507743
C14	H32	1.090152
C14	H31	1.090245
C14	H33	1.090350
C15	H36	1.090292
C15	H35	1.090406
C15	H34	1.089955

Solvation input


CPCM Dielectric	-0.02248705Eh
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	-2042.18475301	Eh
Nuclear Repulsion	1732.15818958	Eh
Electronic Energy	-3774.34294259	Eh
One Electron Energy	-6259.94180571	Eh
Two Electron Energy	2485.59886312	Eh
Potential Energy	-4079.15236206	Eh
Kinetic Energy	2036.96760905	Eh
Virial Ratio	2.00256123
Dispersion correction	-0.018584025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.77865	-15.54820	1.23045
y	1.01677	-1.70818	-0.69142
z	7.87835	-6.50304	1.37531
μ [Debye]			5.00904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18475301	Eh
Final Single Point Energy	-2042.20333703
CPCM Dielectric	-0.02248705	Eh
Nuclear Repulsion	1732.15818958	Eh
Dispersion correction	-0.018584025	Eh

Report data

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