Terbufos_CONF54_water

Title:	Terbufos_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390900
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_CONF54_water
S	2.103459	0.192743	-0.924212
S	-0.214164	-0.916797	0.787885
S	-1.830986	0.058814	-2.045154
P	-1.752758	0.177670	-0.122661
O	-3.037070	-0.297151	0.701032
O	-1.691496	1.651619	0.494890
C	3.553758	-0.147415	0.167121
C	4.298492	-1.378966	-0.329433
C	4.430017	1.092263	0.020199
C	3.134008	-0.320244	1.618676
C	0.977770	-1.159795	-0.574338
C	-3.892912	-1.365555	0.245260
C	-0.648974	2.577061	0.120167
C	-3.266413	-2.731762	0.376937
C	0.260257	2.848192	1.289288
H	5.181362	-1.552647	0.291013
H	3.685080	-2.279692	-0.274895
H	4.630179	-1.255881	-1.360837
H	3.928077	1.987763	0.388653
H	4.722466	1.264862	-1.016826
H	5.344014	0.958438	0.601951
H	4.025468	-0.437201	2.239541
H	2.579409	0.542677	1.986307
H	2.522100	-1.210067	1.769941
H	0.413220	-1.371732	-1.481331
H	1.523384	-2.067921	-0.318048
H	-4.780428	-1.287136	0.871029
H	-4.191616	-1.170914	-0.786598
H	-0.079708	2.194747	-0.729939
H	-1.153812	3.485953	-0.206037
H	-2.428768	-2.871023	-0.305831
H	-2.921864	-2.922181	1.392953
H	-4.019894	-3.481263	0.132717
H	0.991814	3.603523	1.001123
H	-0.291675	3.229310	2.148064
H	0.804158	1.952805	1.587731

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	1.846641
S1	C11	1.794142
S2	P4	2.096240
S2	C11	1.826309
S3	P4	1.927751
P4	O5	1.597931
P4	O6	1.599265
O5	C12	1.442803
O6	C13	1.443507
C7	C10	1.520879
C7	C9	1.525194
C7	C8	1.522469
C8	H17	1.091126
C8	H18	1.090395
C8	H16	1.092967
C9	H19	1.090698
C9	H20	1.091209
C9	H21	1.091666
C10	H23	1.089663
C10	H22	1.092636
C10	H24	1.090457
C11	H26	1.089987
C11	H25	1.089160
C12	H27	1.088770
C12	C14	1.508762
C12	H28	1.091714
C13	C15	1.505675
C13	H30	1.089658
C13	H29	1.092203
C14	H32	1.089615
C14	H31	1.089594
C14	H33	1.090472
C15	H36	1.089318
C15	H35	1.089668
C15	H34	1.090293

Solvation input


CPCM Dielectric	-0.01985153Eh
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	-2042.18546187	Eh
Nuclear Repulsion	1720.72554980	Eh
Electronic Energy	-3762.91101166	Eh
One Electron Energy	-6236.81759525	Eh
Two Electron Energy	2473.90658359	Eh
Potential Energy	-4079.17008048	Eh
Kinetic Energy	2036.98461862	Eh
Virial Ratio	2.00255321
Dispersion correction	-0.018634278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.78760	-19.46571	1.32189
y	-2.38704	1.57972	-0.80733
z	8.37008	-7.30522	1.06486
μ [Debye]			4.77769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18546187	Eh
Final Single Point Energy	-2042.20409614
CPCM Dielectric	-0.01985153	Eh
Nuclear Repulsion	1720.7255498	Eh
Dispersion correction	-0.018634278	Eh

Report data

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