Propetamphos_CONF38_water

Title:	Propetamphos_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394554
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF38_water
S	-1.919905	0.162969	2.105536
P	-2.261673	-0.147765	0.237983
O	-1.362148	-1.359861	-0.429914
O	2.758412	0.644387	0.263845
O	-3.694416	-0.762531	-0.125105
O	2.976125	-1.367900	-0.690825
N	-2.113135	1.131514	-0.760696
C	4.184118	0.879800	0.234744
C	-1.818203	2.508687	-0.388146
C	-0.012906	-1.457014	-0.545798
C	4.474601	1.863705	1.346966
C	4.594069	1.409163	-1.125554
C	-0.549567	3.025215	-1.037342
C	0.813522	-0.489300	-0.112307
C	2.271146	-0.493718	-0.229144
C	0.335556	-2.745514	-1.199895
C	-4.132879	-1.999019	0.448763
H	4.703046	-0.058704	0.440689
H	-1.735311	2.556045	0.696380
H	-2.664419	3.139967	-0.665504
H	-2.251272	0.965103	-1.750724
H	3.984810	2.823129	1.173071
H	5.548223	2.042132	1.400603
H	4.154413	1.479533	2.315763
H	4.084676	2.347495	-1.350990
H	4.382597	0.700313	-1.925637
H	5.667157	1.601634	-1.132493
H	0.324540	2.454642	-0.722447
H	-0.612443	2.978105	-2.125538
H	-0.389884	4.067713	-0.760680
H	0.406836	0.388302	0.370017
H	1.401837	-2.872393	-1.332960
H	-0.149901	-2.811002	-2.175179
H	-0.040711	-3.574306	-0.596783
H	-5.191875	-2.092463	0.222989
H	-3.600018	-2.844809	0.014547
H	-3.998381	-2.002583	1.531160

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	P2	1.923828
P2	O5	1.600788
P2	O3	1.650578
P2	N7	1.629717
O3	C10	1.357690
O4	C8	1.445304
O4	C15	1.332572
O5	C17	1.431949
O6	C15	1.214224
N7	H21	1.013375
N7	C9	1.456840
C8	C12	1.516145
C8	C11	1.513105
C8	H18	1.092012
C9	H19	1.088720
C9	H20	1.091569
C9	C13	1.515815
C10	C16	1.486439
C10	C14	1.344384
C11	H22	1.091160
C11	H23	1.089668
C11	H24	1.090264
C12	H27	1.090234
C12	H25	1.091224
C12	H26	1.089643
C13	H30	1.090341
C13	H29	1.091029
C13	H28	1.090310
C14	C15	1.462306
C14	H31	1.080840
C16	H32	1.082017
C16	H33	1.091392
C16	H34	1.091887
C17	H36	1.089883
C17	H37	1.090727
C17	H35	1.086820

Solvation input


CPCM Dielectric	-0.03001916Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52158113	Eh
Nuclear Repulsion	1619.44801160	Eh
Electronic Energy	-3107.96959274	Eh
One Electron Energy	-5264.44987181	Eh
Two Electron Energy	2156.48027908	Eh
Potential Energy	-2972.25765739	Eh
Kinetic Energy	1483.73607625	Eh
Virial Ratio	2.00322531
Dispersion correction	-0.016940918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.13526	-16.81658	-0.68132
y	9.89248	-9.21394	0.67854
z	-6.95704	5.43237	-1.52467
μ [Debye]			4.58175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52158113	Eh
Final Single Point Energy	-1488.53852205
CPCM Dielectric	-0.03001916	Eh
Nuclear Repulsion	1619.4480116	Eh
Dispersion correction	-0.016940918	Eh

Report data

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