Terbufos_CONF57_water

Title:	Terbufos_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390884
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_CONF57_water
S	2.104114	0.118077	-0.991860
S	-0.040525	-1.679942	0.347101
S	-1.529830	0.356937	-1.936403
P	-1.229988	-0.027719	-0.070732
O	-2.526553	-0.367916	0.811306
O	-0.592971	1.138128	0.815559
C	3.436414	0.025587	0.278255
C	4.522946	-0.941473	-0.170471
C	3.984235	1.448932	0.330225
C	2.891620	-0.370739	1.641586
C	1.273313	-1.470486	-0.915865
C	-3.548623	-1.280948	0.363937
C	-0.646510	2.524689	0.427625
C	-4.870185	-0.829257	0.927562
C	-2.016352	3.121527	0.633723
H	4.146494	-1.960553	-0.273730
H	4.954705	-0.640975	-1.125663
H	5.326560	-0.966145	0.570279
H	4.816979	1.492005	1.035023
H	3.226838	2.158929	0.665609
H	4.357549	1.779263	-0.640548
H	2.534040	-1.400022	1.658387
H	3.691388	-0.293058	2.382406
H	2.074920	0.277905	1.957380
H	0.824147	-1.638487	-1.893549
H	1.974548	-2.286016	-0.733800
H	-3.580797	-1.298438	-0.727645
H	-3.293039	-2.283519	0.711311
H	0.093791	3.015543	1.057616
H	-0.323368	2.623947	-0.609766
H	-4.860588	-0.815065	2.017343
H	-5.136712	0.163712	0.566313
H	-5.649691	-1.521997	0.610431
H	-2.758641	2.672804	-0.027215
H	-2.352489	3.008403	1.664299
H	-1.977248	4.187962	0.409495

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	1.843033
S1	C11	1.794307
S2	P4	2.078280
S2	C11	1.834428
S3	P4	1.928366
P4	O5	1.604620
P4	O6	1.597029
O5	C12	1.441663
O6	C13	1.440802
C7	C10	1.520706
C7	C9	1.526014
C7	C8	1.522206
C8	H16	1.091285
C8	H18	1.093213
C8	H17	1.090462
C9	H20	1.090976
C9	H21	1.091275
C9	H19	1.091814
C10	H23	1.092922
C10	H24	1.089708
C10	H22	1.089756
C11	H26	1.090856
C11	H25	1.088963
C12	H27	1.092196
C12	H28	1.091394
C12	C14	1.506062
C13	H29	1.088977
C13	C15	1.508363
C13	H30	1.091079
C14	H32	1.089736
C14	H33	1.089996
C14	H31	1.089916
C15	H35	1.089895
C15	H36	1.090454
C15	H34	1.090497

Solvation input


CPCM Dielectric	-0.01960433Eh
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	-2042.18643782	Eh
Nuclear Repulsion	1728.10512362	Eh
Electronic Energy	-3770.29156144	Eh
One Electron Energy	-6252.12484518	Eh
Two Electron Energy	2481.83328374	Eh
Potential Energy	-4079.16755789	Eh
Kinetic Energy	2036.98112008	Eh
Virial Ratio	2.00255541
Dispersion correction	-0.017790769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.78029	-8.16659	0.61371
y	5.57441	-5.90555	-0.33113
z	9.33908	-8.30533	1.03375
μ [Debye]			3.16954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18643782	Eh
Final Single Point Energy	-2042.20422858
CPCM Dielectric	-0.01960433	Eh
Nuclear Repulsion	1728.10512362	Eh
Dispersion correction	-0.017790769	Eh

Report data

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