Terbufos_CONF223_water

Title:	Terbufos_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391105
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_CONF223_water
S	2.097015	0.051430	-0.957364
S	0.076536	-1.695156	0.601858
S	-1.587238	-0.058722	-1.889531
P	-1.279786	-0.231100	0.008262
O	-2.470223	-0.770659	0.929590
O	-0.851099	1.124884	0.748019
C	3.501473	0.056279	0.238254
C	4.061666	1.471561	0.128676
C	3.030093	-0.208825	1.659683
C	4.555922	-0.958298	-0.181290
C	1.312851	-1.548452	-0.734426
C	-3.728719	-0.072575	1.050264
C	-0.559807	2.363349	0.074329
C	-4.770126	-0.665459	0.134089
C	-1.786932	3.235811	-0.009785
H	3.328720	2.219687	0.434657
H	4.930607	1.569017	0.782149
H	4.385737	1.704320	-0.887229
H	3.867730	-0.072150	2.348158
H	2.667898	-1.228593	1.789206
H	2.232897	0.473532	1.954813
H	5.398914	-0.922527	0.513054
H	4.173977	-1.980138	-0.168764
H	4.935142	-0.750016	-1.181731
H	0.825771	-1.799038	-1.675889
H	2.045222	-2.330044	-0.530584
H	-4.019435	-0.183189	2.094217
H	-3.600925	0.995170	0.858571
H	0.223119	2.836748	0.665711
H	-0.151991	2.164102	-0.916497
H	-4.528860	-0.494456	-0.914090
H	-4.881336	-1.737458	0.297856
H	-5.732065	-0.195653	0.340678
H	-2.561853	2.775403	-0.623398
H	-2.201049	3.447584	0.976139
H	-1.518851	4.187129	-0.470839

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	1.844459
S1	C11	1.795616
S2	P4	2.082168
S2	C11	1.826377
S3	P4	1.930248
P4	O5	1.599096
P4	O6	1.603030
O5	C12	1.444194
O6	C13	1.439620
C7	C9	1.520835
C7	C8	1.526056
C7	C10	1.522250
C8	H16	1.091113
C8	H18	1.091449
C8	H17	1.091597
C9	H19	1.092847
C9	H21	1.090062
C9	H20	1.089903
C10	H23	1.090961
C10	H22	1.092716
C10	H24	1.089987
C11	H26	1.090323
C11	H25	1.089217
C12	H27	1.089307
C12	C14	1.508448
C12	H28	1.092317
C13	H29	1.089409
C13	H30	1.089839
C13	C15	1.508012
C14	H33	1.090286
C14	H31	1.089096
C14	H32	1.090123
C15	H36	1.090616
C15	H34	1.090412
C15	H35	1.090132

Solvation input


CPCM Dielectric	-0.02025069Eh
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	-2042.18549045	Eh
Nuclear Repulsion	1728.28693540	Eh
Electronic Energy	-3770.47242585	Eh
One Electron Energy	-6252.29299703	Eh
Two Electron Energy	2481.82057118	Eh
Potential Energy	-4079.16388221	Eh
Kinetic Energy	2036.97839175	Eh
Virial Ratio	2.00255629
Dispersion correction	-0.018313070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.07020	-9.38044	0.68976
y	10.35726	-9.57028	0.78699
z	6.11951	-4.95043	1.16909
μ [Debye]			3.98818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18549045	Eh
Final Single Point Energy	-2042.20380352
CPCM Dielectric	-0.02025069	Eh
Nuclear Repulsion	1728.2869354	Eh
Dispersion correction	-0.018313070	Eh

Report data

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