Terbufos_CONF377_water

Title:	Terbufos_CONF377_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390987
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_CONF377_water
S	1.993078	0.085119	1.311833
S	-0.018671	-1.011721	-0.781853
S	-2.644202	0.476614	-2.004596
P	-1.675264	0.171553	-0.370639
O	-2.458285	-0.500602	0.850780
O	-1.150440	1.445016	0.441401
C	3.462529	-0.224544	0.233392
C	4.612477	0.447544	0.978294
C	3.739006	-1.711545	0.082456
C	3.278483	0.433786	-1.128599
C	0.791516	-1.165453	0.856023
C	-3.543406	-1.428121	0.649872
C	-0.345370	2.442268	-0.218110
C	-3.083219	-2.776913	0.156347
C	0.092118	3.450564	0.810468
H	4.421464	1.508563	1.150020
H	4.800717	-0.026076	1.942275
H	5.523748	0.371931	0.381938
H	2.972718	-2.220544	-0.503649
H	3.821544	-2.209813	1.049035
H	4.684496	-1.849010	-0.446442
H	4.182286	0.295536	-1.727328
H	2.445350	0.002489	-1.681748
H	3.101566	1.505398	-1.031958
H	1.231660	-2.161522	0.865376
H	0.028641	-1.163047	1.634380
H	-4.012474	-1.513170	1.628365
H	-4.270577	-0.987508	-0.034635
H	0.521722	1.965660	-0.681133
H	-0.938037	2.914288	-1.004474
H	-2.691527	-2.732239	-0.859493
H	-2.320549	-3.204895	0.806699
H	-3.937241	-3.454693	0.151095
H	-0.759262	3.943362	1.279618
H	0.703636	2.987691	1.584234
H	0.692905	4.217443	0.321845

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	1.793166
S1	C7	1.848841
S2	P4	2.076905
S2	C11	1.833760
S3	P4	1.923985
P4	O5	1.598993
P4	O6	1.598924
O5	C12	1.441577
O6	C13	1.441390
C7	C9	1.519998
C7	C8	1.526094
C7	C10	1.523906
C8	H16	1.091667
C8	H18	1.091683
C8	H17	1.090417
C9	H21	1.092054
C9	H19	1.090778
C9	H20	1.090577
C10	H23	1.089083
C10	H22	1.092909
C10	H24	1.090409
C11	H25	1.089021
C11	H26	1.089873
C12	C14	1.508171
C12	H27	1.088442
C12	H28	1.091544
C13	C15	1.505334
C13	H30	1.091982
C13	H29	1.092426
C14	H32	1.089859
C14	H31	1.089656
C14	H33	1.090306
C15	H36	1.089863
C15	H34	1.089862
C15	H35	1.089458

Solvation input


CPCM Dielectric	-0.01979154Eh
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	-2042.18851401	Eh
Nuclear Repulsion	1719.87926835	Eh
Electronic Energy	-3762.06778236	Eh
One Electron Energy	-6234.86087692	Eh
Two Electron Energy	2472.79309456	Eh
Potential Energy	-4079.17157462	Eh
Kinetic Energy	2036.98306061	Eh
Virial Ratio	2.00255547
Dispersion correction	-0.018704982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.58477	-19.10315	1.48162
y	-1.68003	0.76605	-0.91398
z	5.18867	-4.29891	0.88976
μ [Debye]			4.96934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18851401	Eh
Final Single Point Energy	-2042.20721899
CPCM Dielectric	-0.01979154	Eh
Nuclear Repulsion	1719.87926835	Eh
Dispersion correction	-0.018704982	Eh

Report data

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