Terbufos_CONF669_water

Title:	Terbufos_CONF669_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390844
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_CONF669_water
S	2.667451	-1.692323	0.580912
S	0.350125	-0.619950	-0.952822
S	-2.546955	0.422718	-2.120078
P	-1.575919	0.007548	-0.509946
O	-2.150156	-1.167866	0.406189
O	-1.427924	1.173725	0.583083
C	3.894226	-0.315363	0.508176
C	3.620359	0.606665	-0.669739
C	3.897811	0.463170	1.816004
C	5.227494	-1.033053	0.319246
C	1.078390	-0.865517	0.717037
C	-3.566905	-1.392169	0.577192
C	-0.956485	2.482903	0.203718
C	-4.223892	-0.349240	1.447273
C	-2.104795	3.456604	0.119697
H	4.410783	1.358531	-0.733808
H	3.599353	0.060247	-1.612821
H	2.674922	1.139771	-0.562393
H	2.949443	0.971039	1.996792
H	4.671706	1.233714	1.781565
H	4.105521	-0.184572	2.667717
H	6.032009	-0.296144	0.284253
H	5.442900	-1.716291	1.142562
H	5.255408	-1.599436	-0.612704
H	0.424418	-1.514722	1.296231
H	1.165620	0.087294	1.235927
H	-4.042645	-1.443028	-0.403979
H	-3.634138	-2.377745	1.033910
H	-0.244002	2.778051	0.972941
H	-0.413847	2.436620	-0.743863
H	-5.253655	-0.653544	1.637479
H	-3.721687	-0.253666	2.409709
H	-4.255005	0.629877	0.968560
H	-2.800171	3.184257	-0.673796
H	-2.651262	3.511119	1.061346
H	-1.715751	4.451552	-0.098033

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	1.796456
S1	C7	1.845613
S2	C11	1.838233
S2	P4	2.073533
S3	P4	1.925565
P4	O5	1.597075
P4	O6	1.605174
O5	C12	1.444552
O6	C13	1.442262
C7	C10	1.525902
C7	C8	1.520731
C7	C9	1.522019
C8	H16	1.092784
C8	H18	1.090677
C8	H17	1.090146
C9	H21	1.090013
C9	H20	1.092629
C9	H19	1.090879
C10	H24	1.090917
C10	H22	1.091560
C10	H23	1.091358
C11	H25	1.088399
C11	H26	1.088441
C12	H28	1.088334
C12	C14	1.508766
C12	H27	1.091610
C13	H29	1.089242
C13	H30	1.092935
C13	C15	1.507902
C14	H33	1.090323
C14	H32	1.089783
C14	H31	1.090500
C15	H36	1.090267
C15	H34	1.089657
C15	H35	1.090092

Solvation input


CPCM Dielectric	-0.02215207Eh
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	-2042.18876336	Eh
Nuclear Repulsion	1673.75601624	Eh
Electronic Energy	-3715.94477960	Eh
One Electron Energy	-6142.44574618	Eh
Two Electron Energy	2426.50096659	Eh
Potential Energy	-4079.15370964	Eh
Kinetic Energy	2036.96494628	Eh
Virial Ratio	2.00256451
Dispersion correction	-0.017287115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.36580	-11.57262	0.79318
y	11.88014	-10.61882	1.26132
z	13.18579	-11.14916	2.03663
μ [Debye]			6.41416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18876336	Eh
Final Single Point Energy	-2042.20605047
CPCM Dielectric	-0.02215207	Eh
Nuclear Repulsion	1673.75601624	Eh
Dispersion correction	-0.017287115	Eh

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