Terbufos_CONF534_water

Title:	Terbufos_CONF534_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390903
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_CONF534_water
S	2.966285	0.620048	0.875692
S	0.506635	0.689404	-0.843161
S	-2.536309	0.417238	-2.136645
P	-1.477517	0.159174	-0.549832
O	-1.348089	-1.336465	0.003262
O	-1.957458	0.935098	0.771149
C	3.458906	-1.091192	0.366605
C	2.485730	-2.133958	0.891014
C	3.582170	-1.180795	-1.148945
C	4.830358	-1.281544	1.008611
C	1.175147	0.628161	0.868087
C	-2.466292	-2.251733	0.002599
C	-2.640340	2.203460	0.718422
C	-3.515618	-1.910033	1.031855
C	-1.745101	3.341622	0.294817
H	1.510187	-2.073943	0.407319
H	2.885005	-3.128391	0.680608
H	2.342496	-2.054629	1.969076
H	4.278481	-0.437890	-1.537756
H	2.622106	-1.037542	-1.642650
H	3.956059	-2.168427	-1.429628
H	4.770311	-1.274452	2.097059
H	5.246398	-2.242218	0.698772
H	5.535784	-0.507514	0.700931
H	0.769084	-0.225099	1.406776
H	0.875278	1.535747	1.390288
H	-2.896712	-2.287476	-1.000118
H	-2.022315	-3.223213	0.210676
H	-3.502910	2.117878	0.055306
H	-3.010629	2.357733	1.730167
H	-4.250620	-2.714859	1.057569
H	-3.086626	-1.818706	2.029429
H	-4.049410	-0.990268	0.793015
H	-2.304232	4.273914	0.378675
H	-0.864621	3.421981	0.932520
H	-1.420260	3.246264	-0.741113

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	1.791173
S1	C7	1.852076
S2	C11	1.838213
S2	P4	2.074619
S3	P4	1.924997
P4	O5	1.599875
P4	O6	1.605426
O5	C12	1.445024
O6	C13	1.441475
C7	C9	1.523192
C7	C8	1.519683
C7	C10	1.526200
C8	H18	1.090425
C8	H16	1.090526
C8	H17	1.092057
C9	H19	1.089922
C9	H20	1.089031
C9	H21	1.092700
C10	H22	1.090126
C10	H23	1.091780
C10	H24	1.091520
C11	H26	1.089187
C11	H25	1.087716
C12	H28	1.088203
C12	H27	1.091779
C12	C14	1.509043
C13	H30	1.088367
C13	C15	1.508743
C13	H29	1.091363
C14	H32	1.089738
C14	H33	1.089929
C14	H31	1.090245
C15	H36	1.089847
C15	H34	1.090334
C15	H35	1.090123

Solvation input


CPCM Dielectric	-0.01960056Eh
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	-2042.18658455	Eh
Nuclear Repulsion	1698.43782540	Eh
Electronic Energy	-3740.62440995	Eh
One Electron Energy	-6191.96418993	Eh
Two Electron Energy	2451.33977998	Eh
Potential Energy	-4079.16137147	Eh
Kinetic Energy	2036.97478692	Eh
Virial Ratio	2.00255860
Dispersion correction	-0.018069983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.11492	-8.31065	-0.19573
y	-8.88514	8.07349	-0.81164
z	10.99122	-9.09522	1.89601
μ [Debye]			5.26583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18658455	Eh
Final Single Point Energy	-2042.20465453
CPCM Dielectric	-0.01960056	Eh
Nuclear Repulsion	1698.4378254	Eh
Dispersion correction	-0.018069983	Eh

Report data

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