Terbufos_CONF413_water

Title:	Terbufos_CONF413_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390967
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_CONF413_water
S	1.846535	-0.141133	1.248084
S	0.483473	0.820655	-1.405291
S	-2.759411	0.430055	-1.860988
P	-1.323735	0.205604	-0.592749
O	-1.034017	-1.298187	-0.134320
O	-1.470279	0.962450	0.813813
C	3.196716	-1.165400	0.524522
C	3.311421	-2.342541	1.488799
C	2.837695	-1.667095	-0.866091
C	4.499834	-0.379543	0.495915
C	1.557770	1.157756	0.049984
C	-2.101017	-2.228730	0.150361
C	-2.243825	2.168915	0.971097
C	-2.832829	-1.920716	1.434081
C	-1.572146	3.381645	0.376321
H	2.396060	-2.935637	1.512757
H	4.123751	-2.996664	1.166300
H	3.535442	-2.017681	2.506383
H	2.811410	-0.861877	-1.599898
H	1.870199	-2.168753	-0.878380
H	3.595313	-2.381740	-1.196817
H	4.433920	0.500949	-0.145226
H	4.791691	-0.052221	1.493878
H	5.301243	-1.007366	0.098638
H	1.137608	2.003560	0.590236
H	2.492366	1.502477	-0.395009
H	-2.789544	-2.256031	-0.696614
H	-1.606800	-3.196522	0.211604
H	-3.233673	2.018457	0.537078
H	-2.363680	2.281245	2.047166
H	-2.145764	-1.826042	2.275060
H	-3.431415	-1.012366	1.364641
H	-3.513776	-2.744301	1.651599
H	-2.178642	4.260264	0.597998
H	-0.582676	3.546576	0.802949
H	-1.480822	3.310224	-0.707565

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	1.790514
S1	C7	1.842730
S2	C11	1.839994
S2	P4	2.074732
S3	P4	1.928723
P4	O5	1.598587
P4	O6	1.603966
O5	C12	1.444106
O6	C13	1.441759
C7	C9	1.521315
C7	C8	1.525991
C7	C10	1.522007
C8	H17	1.091679
C8	H18	1.091420
C8	H16	1.090973
C9	H20	1.089890
C9	H21	1.092741
C9	H19	1.089743
C10	H24	1.092816
C10	H23	1.090069
C10	H22	1.091179
C11	H26	1.091018
C11	H25	1.088022
C12	H28	1.088404
C12	H27	1.091871
C12	C14	1.509423
C13	H30	1.088535
C13	C15	1.508518
C13	H29	1.091242
C14	H31	1.090077
C14	H32	1.090058
C14	H33	1.090548
C15	H35	1.090075
C15	H36	1.090069
C15	H34	1.090390

Solvation input


CPCM Dielectric	-0.02272265Eh
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	-2042.18494727	Eh
Nuclear Repulsion	1733.46387141	Eh
Electronic Energy	-3775.64881867	Eh
One Electron Energy	-6262.61617574	Eh
Two Electron Energy	2486.96735707	Eh
Potential Energy	-4079.15066508	Eh
Kinetic Energy	2036.96571781	Eh
Virial Ratio	2.00256226
Dispersion correction	-0.018661552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.61390	-12.44097	1.17293
y	-5.52410	5.61698	0.09288
z	11.48568	-10.08383	1.40186
μ [Debye]			4.65197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18494727	Eh
Final Single Point Energy	-2042.20360882
CPCM Dielectric	-0.02272265	Eh
Nuclear Repulsion	1733.46387141	Eh
Dispersion correction	-0.018661552	Eh

Report data

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