Propetamphos_CONF346_water

Title:	Propetamphos_CONF346_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394564
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_CONF346_water
S	-1.540505	0.579240	2.077907
P	-1.995305	-0.114300	0.346726
O	-1.160031	-1.437555	-0.150475
O	3.046936	0.513567	-0.090846
O	-3.455166	-0.775043	0.365165
O	3.161466	-1.683396	-0.503632
N	-1.804344	0.927647	-0.913515
C	4.483838	0.664480	-0.136875
C	-2.119624	2.350666	-0.798058
C	0.181102	-1.601280	-0.314888
C	5.087867	0.298145	1.204379
C	4.744128	2.107705	-0.509791
C	-3.603787	2.662193	-0.772798
C	1.050230	-0.592022	-0.140168
C	2.503963	-0.689719	-0.270786
C	0.459001	-3.011788	-0.689755
C	-4.127203	-1.150876	-0.845164
H	4.885070	0.013298	-0.916344
H	-1.642141	2.849171	-1.640912
H	-1.635551	2.730053	0.101500
H	-1.968079	0.540189	-1.836945
H	4.901065	-0.741688	1.471744
H	4.696402	0.935697	1.998616
H	6.168468	0.437823	1.166243
H	4.305740	2.357192	-1.476318
H	5.818579	2.275119	-0.580623
H	4.347979	2.794461	0.239938
H	-4.102335	2.289425	-1.668273
H	-4.090589	2.221280	0.098472
H	-3.760518	3.740597	-0.728112
H	0.686398	0.389391	0.128895
H	-0.141009	-3.286841	-1.558978
H	0.165310	-3.674998	0.126659
H	1.502316	-3.186280	-0.918102
H	-4.321417	-0.282250	-1.474723
H	-3.557920	-1.889576	-1.410103
H	-5.076416	-1.589670	-0.549704

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	1.919591
P2	O3	1.641918
P2	O5	1.602534
P2	N7	1.646307
O3	C10	1.361057
O4	C8	1.445538
O4	C15	1.332327
O5	C17	1.434497
O6	C15	1.214052
N7	C9	1.462093
N7	H21	1.014720
C8	C12	1.513181
C8	C11	1.515920
C8	H18	1.092061
C9	C13	1.516716
C9	H19	1.089449
C9	H20	1.089709
C10	C14	1.343321
C10	C16	1.485694
C11	H22	1.089785
C11	H23	1.091114
C11	H24	1.090258
C12	H26	1.089720
C12	H25	1.090230
C12	H27	1.091174
C13	H30	1.090650
C13	H29	1.091097
C13	H28	1.090588
C14	H31	1.080713
C14	C15	1.462855
C16	H33	1.092078
C16	H34	1.082172
C16	H32	1.091428
C17	H37	1.086666
C17	H35	1.090218
C17	H36	1.090375

Solvation input


CPCM Dielectric	-0.03806865Eh
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	-1488.52078426	Eh
Nuclear Repulsion	1604.87613659	Eh
Electronic Energy	-3093.39692085	Eh
One Electron Energy	-5235.26235439	Eh
Two Electron Energy	2141.86543354	Eh
Potential Energy	-2972.25015445	Eh
Kinetic Energy	1483.72937019	Eh
Virial Ratio	2.00322930
Dispersion correction	-0.016746013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.56100	-9.83314	-1.27214
y	8.70635	-7.96327	0.74308
z	-9.83973	6.96956	-2.87017
μ [Debye]			8.20036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52078426	Eh
Final Single Point Energy	-1488.53753027
CPCM Dielectric	-0.03806865	Eh
Nuclear Repulsion	1604.87613659	Eh
Dispersion correction	-0.016746013	Eh

Report data

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