Terbufos_CONF76_water

Title:	Terbufos_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390836
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_CONF76_water
S	1.779274	-1.030841	1.299483
S	-0.194365	1.237138	1.346741
S	-0.443056	1.469947	-2.045921
P	-1.185287	0.737996	-0.427099
O	-1.277382	-0.851294	-0.505069
O	-2.667011	1.181712	-0.019934
C	2.881490	-1.578304	-0.074666
C	2.137125	-1.572557	-1.402504
C	4.127735	-0.707254	-0.140887
C	3.255959	-3.007208	0.304854
C	1.503252	0.722467	0.945247
C	-1.854162	-1.666340	0.539197
C	-3.280587	2.411133	-0.462488
C	-1.415066	-3.090335	0.324075
C	-2.762835	3.614633	0.283591
H	2.802097	-1.922383	-2.196034
H	1.270881	-2.233800	-1.375783
H	1.793307	-0.576685	-1.685233
H	4.806192	-1.091795	-0.906236
H	4.661305	-0.700656	0.809859
H	3.893578	0.324518	-0.407125
H	3.801227	-3.047541	1.248631
H	2.375306	-3.646923	0.389845
H	3.897846	-3.431177	-0.469817
H	2.144524	1.352584	1.560088
H	1.710813	0.964473	-0.098036
H	-1.524282	-1.305175	1.515627
H	-2.940749	-1.578933	0.489635
H	-3.131995	2.520897	-1.537913
H	-4.344472	2.268243	-0.282308
H	-0.333931	-3.189826	0.422703
H	-1.882822	-3.721863	1.079683
H	-1.717742	-3.463324	-0.654736
H	-1.711982	3.808515	0.067773
H	-3.330637	4.491510	-0.029070
H	-2.885350	3.504231	1.360922

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	1.809906
S1	C7	1.844690
S2	C11	1.818787
S2	P4	2.092266
S3	P4	1.925420
P4	O6	1.599429
P4	O5	1.593864
O5	C12	1.444807
O6	C13	1.443539
C7	C10	1.525132
C7	C8	1.522257
C7	C9	1.521920
C8	H16	1.092820
C8	H17	1.090108
C8	H18	1.090829
C9	H19	1.092673
C9	H20	1.090256
C9	H21	1.090993
C10	H22	1.090715
C10	H23	1.091791
C10	H24	1.091734
C11	H25	1.089177
C11	H26	1.090911
C12	H27	1.092097
C12	H28	1.091223
C12	C14	1.505604
C13	H29	1.091177
C13	H30	1.088455
C13	C15	1.507685
C14	H31	1.090174
C14	H33	1.090323
C14	H32	1.090214
C15	H35	1.090445
C15	H34	1.090165
C15	H36	1.089881

Solvation input


CPCM Dielectric	-0.01867286Eh
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	-2042.18694581	Eh
Nuclear Repulsion	1734.44010949	Eh
Electronic Energy	-3776.62705530	Eh
One Electron Energy	-6264.41095527	Eh
Two Electron Energy	2487.78389997	Eh
Potential Energy	-4079.15450417	Eh
Kinetic Energy	2036.96755836	Eh
Virial Ratio	2.00256233
Dispersion correction	-0.019418736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.65269	-9.82962	-0.17692
y	-11.53643	11.27148	-0.26495
z	-0.34439	1.10329	0.75890
μ [Debye]			2.09205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18694581	Eh
Final Single Point Energy	-2042.20636455
CPCM Dielectric	-0.01867286	Eh
Nuclear Repulsion	1734.44010949	Eh
Dispersion correction	-0.019418736	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License