Terbufos_CONF317_water

Title:	Terbufos_CONF317_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391026
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_CONF317_water
S	3.226810	0.421285	0.227059
S	0.340016	1.165882	0.845616
S	-1.086643	-0.206474	-1.956036
P	-1.281189	0.245635	-0.089863
O	-1.582540	-0.964757	0.908033
O	-2.498457	1.226467	0.271387
C	3.125510	-1.388884	-0.109486
C	3.122574	-1.651298	-1.608663
C	4.400919	-1.940589	0.520712
C	1.903578	-2.015460	0.543946
C	1.687957	1.092031	-0.399640
C	-2.401741	-2.091295	0.523117
C	-2.646193	2.491361	-0.401022
C	-3.851278	-1.730367	0.311354
C	-3.958038	3.100257	0.019887
H	3.996613	-1.217554	-2.094388
H	3.132586	-2.728215	-1.793388
H	2.229045	-1.253250	-2.092256
H	5.296800	-1.493405	0.086653
H	4.452722	-3.017067	0.347954
H	4.424097	-1.776042	1.598950
H	0.980283	-1.705177	0.056630
H	1.962528	-3.102430	0.448655
H	1.834977	-1.771870	1.603711
H	1.885972	2.119531	-0.699020
H	1.332072	0.560028	-1.282508
H	-1.976448	-2.550493	-0.371041
H	-2.294347	-2.795814	1.345518
H	-1.808296	3.139436	-0.133056
H	-2.620249	2.334200	-1.481464
H	-4.417066	-2.648218	0.149541
H	-4.272874	-1.227790	1.181537
H	-3.996680	-1.099041	-0.565102
H	-3.996796	3.271114	1.095578
H	-4.076827	4.063536	-0.475710
H	-4.800816	2.471186	-0.266302

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	1.791848
S1	C7	1.843973
S2	C11	1.836590
S2	P4	2.085733
S3	P4	1.929988
P4	O6	1.604455
P4	O5	1.597391
O5	C12	1.445108
O6	C13	1.440110
C7	C8	1.521973
C7	C9	1.525843
C7	C10	1.520753
C8	H18	1.091191
C8	H16	1.089957
C8	H17	1.092691
C9	H21	1.090968
C9	H20	1.091482
C9	H19	1.091322
C10	H24	1.089561
C10	H22	1.089140
C10	H23	1.092730
C11	H25	1.088391
C11	H26	1.090476
C12	C14	1.508731
C12	H28	1.088221
C12	H27	1.091447
C13	H29	1.092647
C13	H30	1.092121
C13	C15	1.506272
C14	H32	1.089746
C14	H33	1.089903
C14	H31	1.090298
C15	H34	1.089865
C15	H35	1.089786
C15	H36	1.089912

Solvation input


CPCM Dielectric	-0.01724229Eh
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	-2042.18599604	Eh
Nuclear Repulsion	1702.84715118	Eh
Electronic Energy	-3745.03314722	Eh
One Electron Energy	-6201.07468310	Eh
Two Electron Energy	2456.04153587	Eh
Potential Energy	-4079.16589473	Eh
Kinetic Energy	2036.97989869	Eh
Virial Ratio	2.00255579
Dispersion correction	-0.018098418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79699	0.09243	-0.70456
y	-9.77126	9.42990	-0.34136
z	-1.52713	1.38508	-0.14205
μ [Debye]			2.02247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18599604	Eh
Final Single Point Energy	-2042.20409446
CPCM Dielectric	-0.01724229	Eh
Nuclear Repulsion	1702.84715118	Eh
Dispersion correction	-0.018098418	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License