Propetamphos_CONF451_octanol

Title:	Propetamphos_CONF451_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394761
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_CONF451_octanol
S	-1.249592	1.864290	1.563274
P	-1.910357	0.714658	0.165595
O	-0.955854	0.466420	-1.134249
O	3.408744	0.166800	0.301181
O	-2.098997	-0.826987	0.575149
O	2.780071	-1.697429	-0.765358
N	-3.305727	1.254640	-0.501062
C	4.742618	-0.337692	0.534188
C	-3.922803	0.782845	-1.741543
C	0.179004	-0.311648	-1.128690
C	4.752711	-1.244026	1.749801
C	5.627762	0.877187	0.712665
C	-4.300140	-0.685260	-1.724717
C	1.246199	0.118018	-0.444200
C	2.527333	-0.590661	-0.343444
C	0.020719	-1.524141	-1.970375
C	-2.807954	-1.155813	1.770170
H	5.069700	-0.894749	-0.346951
H	-3.283180	0.994801	-2.602599
H	-4.823622	1.381925	-1.868634
H	-3.534050	2.204942	-0.247990
H	4.417438	-0.710710	2.641177
H	5.768346	-1.596593	1.934051
H	4.122268	-2.122657	1.615145
H	5.602181	1.525776	-0.163869
H	6.660294	0.557295	0.854953
H	5.337528	1.463840	1.586192
H	-4.878827	-0.916110	-2.619651
H	-3.430896	-1.341611	-1.727113
H	-4.914504	-0.927891	-0.857037
H	1.179147	1.062040	0.081073
H	-0.602099	-2.258790	-1.453789
H	0.967208	-1.992697	-2.213073
H	-0.491220	-1.263417	-2.897942
H	-3.775095	-0.651993	1.819881
H	-2.972171	-2.230917	1.752855
H	-2.223410	-0.895822	2.653481

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	1.926596
P2	N7	1.638008
P2	O3	1.631653
P2	O5	1.606234
O3	C10	1.375981
O4	C8	1.445000
O4	C15	1.328975
O5	C17	1.427873
O6	C15	1.211125
N7	H21	1.009579
N7	C9	1.463614
C8	C12	1.513692
C8	C11	1.516330
C8	H18	1.092566
C9	H19	1.093371
C9	H20	1.089277
C9	C13	1.515915
C10	C14	1.338673
C10	C16	1.484462
C11	H23	1.090764
C11	H22	1.091506
C11	H24	1.089763
C12	H26	1.090275
C12	H27	1.091534
C12	H25	1.090703
C13	H30	1.090496
C13	H29	1.089214
C13	H28	1.090448
C14	H31	1.082398
C14	C15	1.467543
C16	H34	1.091072
C16	H33	1.083646
C16	H32	1.092919
C17	H35	1.091635
C17	H37	1.090654
C17	H36	1.087711

Solvation input


CPCM Dielectric	-0.02427928Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52883027	Eh
Nuclear Repulsion	1605.97037053	Eh
Electronic Energy	-3094.49920080	Eh
One Electron Energy	-5237.75909264	Eh
Two Electron Energy	2143.25989184	Eh
Potential Energy	-2972.26663652	Eh
Kinetic Energy	1483.73780625	Eh
Virial Ratio	2.00322902
Dispersion correction	-0.017078665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.34368	-6.94608	-1.60240
y	-9.53532	9.21133	-0.32400
z	-2.06209	1.38695	-0.67514
μ [Debye]			4.49581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52883027	Eh
Final Single Point Energy	-1488.54590894
CPCM Dielectric	-0.02427928	Eh
Nuclear Repulsion	1605.97037053	Eh
Dispersion correction	-0.017078665	Eh

Report data

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