Terbufos_CONF236_water

Title:	Terbufos_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391093
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_CONF236_water
S	2.107204	0.061446	-0.951298
S	0.079255	-1.688663	0.596114
S	-1.593911	-0.058865	-1.892356
P	-1.285048	-0.231130	0.005201
O	-2.471818	-0.778003	0.926929
O	-0.861577	1.126280	0.745191
C	3.513136	0.048194	0.242987
C	4.094945	1.454463	0.129331
C	3.038308	-0.206076	1.665330
C	4.552544	-0.982585	-0.174342
C	1.313924	-1.535834	-0.740705
C	-3.726030	-0.076962	1.070239
C	-0.575028	2.365816	0.071377
C	-4.775704	-0.642693	0.146325
C	-1.804893	3.234551	-0.011240
H	4.422328	1.679219	-0.887315
H	3.374357	2.215067	0.433589
H	4.965497	1.540214	0.782326
H	2.658694	-1.219210	1.796885
H	2.252968	0.490448	1.959150
H	3.878256	-0.082216	2.353447
H	4.933642	-0.783038	-1.175823
H	5.396610	-0.956087	0.519082
H	4.156841	-1.999077	-0.157566
H	0.823874	-1.775253	-1.683600
H	2.042175	-2.323403	-0.545592
H	-4.011548	-0.210839	2.112927
H	-3.593528	0.994300	0.903088
H	0.206705	2.841843	0.662028
H	-0.167684	2.168056	-0.919973
H	-5.734378	-0.174775	0.371449
H	-4.541004	-0.446105	-0.898832
H	-4.889844	-1.718083	0.283802
H	-2.579562	2.771723	-0.623316
H	-2.217824	3.445630	0.975336
H	-1.540180	4.186431	-0.473084

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	1.844759
S1	C11	1.795813
S2	P4	2.082043
S2	C11	1.826157
S3	P4	1.930232
P4	O5	1.599086
P4	O6	1.602958
O5	C12	1.443968
O6	C13	1.439648
C7	C9	1.520912
C7	C8	1.526110
C7	C10	1.522182
C8	H17	1.091026
C8	H16	1.091450
C8	H18	1.091612
C9	H21	1.092867
C9	H20	1.090062
C9	H19	1.089887
C10	H24	1.090925
C10	H23	1.092697
C10	H22	1.089963
C11	H26	1.090268
C11	H25	1.089276
C12	H27	1.089331
C12	C14	1.508471
C12	H28	1.092290
C13	H29	1.089301
C13	H30	1.089868
C13	C15	1.508010
C14	H31	1.090268
C14	H32	1.089075
C14	H33	1.090134
C15	H36	1.090618
C15	H34	1.090394
C15	H35	1.090137

Solvation input


CPCM Dielectric	-0.02023727Eh
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	-2042.18556271	Eh
Nuclear Repulsion	1726.87940394	Eh
Electronic Energy	-3769.06496665	Eh
One Electron Energy	-6249.47658931	Eh
Two Electron Energy	2480.41162266	Eh
Potential Energy	-4079.16266715	Eh
Kinetic Energy	2036.97710444	Eh
Virial Ratio	2.00255695
Dispersion correction	-0.018275499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.08802	-9.40279	0.68523
y	10.31002	-9.52455	0.78547
z	6.19733	-5.01554	1.18179
μ [Debye]			4.00535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18556271	Eh
Final Single Point Energy	-2042.20383821
CPCM Dielectric	-0.02023727	Eh
Nuclear Repulsion	1726.87940394	Eh
Dispersion correction	-0.018275499	Eh

Report data

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