Terbufos_CONF191_water

Title:	Terbufos_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391125
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_CONF191_water
S	2.766125	-1.730221	0.242156
S	0.151456	-0.528371	1.106351
S	-1.212235	0.664694	-1.797375
P	-1.512244	0.069536	0.015053
O	-2.485654	-1.189068	0.174807
O	-2.149389	1.139359	1.024404
C	3.507034	-0.106924	-0.251815
C	4.966437	-0.447608	-0.541583
C	2.841537	0.453114	-1.497459
C	3.427719	0.891878	0.895920
C	1.015461	-1.589822	-0.111385
C	-3.632972	-1.380257	-0.682942
C	-1.960522	2.561524	0.872498
C	-4.708061	-0.342166	-0.474454
C	-0.564896	3.006559	1.232554
H	5.510954	0.467234	-0.783356
H	5.458927	-0.901591	0.320570
H	5.061266	-1.129778	-1.386702
H	2.840952	-0.265093	-2.318406
H	3.392381	1.336864	-1.826987
H	1.812922	0.767706	-1.313485
H	3.950787	1.810594	0.618551
H	2.398122	1.156658	1.134365
H	3.896626	0.500782	1.799151
H	0.831852	-1.211211	-1.116667
H	0.609954	-2.598880	-0.051303
H	-3.301583	-1.398606	-1.722739
H	-3.998962	-2.373432	-0.429326
H	-2.213942	2.850896	-0.148735
H	-2.695169	3.007770	1.540132
H	-5.013085	-0.281807	0.569979
H	-4.397152	0.647996	-0.808470
H	-5.582801	-0.624287	-1.061022
H	-0.290506	2.696591	2.240773
H	0.180970	2.625204	0.534559
H	-0.525233	4.095464	1.194863

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	1.851498
S1	C11	1.791515
S2	P4	2.077576
S2	C11	1.831956
S3	P4	1.931091
P4	O5	1.599104
P4	O6	1.602893
O5	C12	1.445208
O6	C13	1.442671
C7	C9	1.519262
C7	C10	1.523546
C7	C8	1.526397
C8	H18	1.090218
C8	H17	1.091767
C8	H16	1.091737
C9	H20	1.092260
C9	H21	1.091267
C9	H19	1.090768
C10	H22	1.092965
C10	H24	1.090255
C10	H23	1.089511
C11	H26	1.089148
C11	H25	1.089794
C12	H28	1.088424
C12	H27	1.091482
C12	C14	1.508946
C13	H29	1.091272
C13	C15	1.508466
C13	H30	1.088383
C14	H32	1.090253
C14	H33	1.090332
C14	H31	1.089735
C15	H35	1.090387
C15	H36	1.090279
C15	H34	1.089897

Solvation input


CPCM Dielectric	-0.01712286Eh
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	-2042.18563547	Eh
Nuclear Repulsion	1709.09182866	Eh
Electronic Energy	-3751.27746413	Eh
One Electron Energy	-6213.52481200	Eh
Two Electron Energy	2462.24734787	Eh
Potential Energy	-4079.16958416	Eh
Kinetic Energy	2036.98394869	Eh
Virial Ratio	2.00255362
Dispersion correction	-0.018438608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.64298	-9.15993	-0.51695
y	10.59372	-9.78509	0.80863
z	-2.51893	2.39672	-0.12221
μ [Debye]			2.45919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18563547	Eh
Final Single Point Energy	-2042.20407408
CPCM Dielectric	-0.01712286	Eh
Nuclear Repulsion	1709.09182866	Eh
Dispersion correction	-0.018438608	Eh

Report data

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