Terbufos_CONF197_water

Title:	Terbufos_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391123
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_CONF197_water
S	1.770861	-1.227467	-0.744444
S	0.370372	1.338605	0.237231
S	-1.597649	-0.296240	-2.014850
P	-1.505474	0.558316	-0.294253
O	-1.982932	-0.280272	0.986167
O	-2.497792	1.802745	-0.201271
C	3.238026	-1.281869	0.372631
C	3.021542	-0.450191	1.627569
C	3.365886	-2.756751	0.739754
C	4.479800	-0.816374	-0.375062
C	1.472573	0.525017	-0.975691
C	-1.254669	-1.397524	1.529153
C	-2.558190	2.675615	0.952265
C	-1.563607	-2.688720	0.813986
C	-2.194469	4.080374	0.548399
H	2.114103	-0.741951	2.156666
H	3.867721	-0.593762	2.303980
H	2.962582	0.617110	1.411520
H	4.245769	-2.898664	1.370354
H	3.488385	-3.387963	-0.142369
H	2.496391	-3.110645	1.295633
H	4.393628	0.218550	-0.710652
H	5.350349	-0.870126	0.283533
H	4.678150	-1.439704	-1.247289
H	2.401853	1.094205	-0.932198
H	1.050957	0.667727	-1.968818
H	-0.182301	-1.187665	1.505463
H	-1.560463	-1.448268	2.573116
H	-3.580518	2.623206	1.326075
H	-1.904267	2.320256	1.752609
H	-1.074196	-3.506497	1.343954
H	-2.634301	-2.893301	0.800769
H	-1.194553	-2.684074	-0.210096
H	-2.848859	4.452844	-0.240071
H	-2.304297	4.738345	1.410735
H	-1.161637	4.145779	0.205641

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	1.844828
S1	C11	1.792666
S2	C11	1.829741
S2	P4	2.100030
S3	P4	1.923335
P4	O6	1.594348
P4	O5	1.603331
O5	C12	1.439949
O6	C13	1.447824
C7	C10	1.522410
C7	C9	1.525256
C7	C8	1.520994
C8	H18	1.090543
C8	H17	1.092778
C8	H16	1.090189
C9	H19	1.091783
C9	H21	1.090992
C9	H20	1.091593
C10	H22	1.091382
C10	H24	1.090258
C10	H23	1.092928
C11	H25	1.090609
C11	H26	1.088314
C12	H28	1.089010
C12	H27	1.092966
C12	C14	1.508010
C13	H29	1.089787
C13	H30	1.092907
C13	C15	1.506237
C14	H33	1.088562
C14	H32	1.090144
C14	H31	1.090481
C15	H36	1.090185
C15	H34	1.090250
C15	H35	1.090235

Solvation input


CPCM Dielectric	-0.02355129Eh
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	-2042.18420147	Eh
Nuclear Repulsion	1727.37278070	Eh
Electronic Energy	-3769.55698217	Eh
One Electron Energy	-6250.05355854	Eh
Two Electron Energy	2480.49657637	Eh
Potential Energy	-4079.16084705	Eh
Kinetic Energy	2036.97664558	Eh
Virial Ratio	2.00255651
Dispersion correction	-0.018296430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.80505	-15.98858	1.81647
y	-4.53494	5.11536	0.58042
z	13.76296	-11.33830	2.42466
μ [Debye]			7.84070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18420147	Eh
Final Single Point Energy	-2042.2024979
CPCM Dielectric	-0.02355129	Eh
Nuclear Repulsion	1727.3727807	Eh
Dispersion correction	-0.018296430	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License