Propetamphos_CONF25_water

Title:	Propetamphos_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394613
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_CONF25_water
S	-1.364780	2.248404	-0.449754
P	-1.875904	0.391734	-0.446462
O	-0.990116	-0.616609	-1.383822
O	3.030826	-0.116412	0.874820
O	-1.749815	-0.377889	0.956193
O	3.064437	-1.882087	-0.499868
N	-3.347009	0.076328	-1.120409
C	4.411820	-0.312489	1.256035
C	-4.475463	0.983059	-0.914424
C	0.268388	-1.092066	-1.163408
C	4.565684	0.298406	2.631682
C	5.322568	0.334695	0.230916
C	-5.005083	1.015407	0.506492
C	1.114472	-0.490402	-0.311350
C	2.480160	-0.930534	-0.023733
C	0.488400	-2.300357	-1.999454
C	-1.564506	0.246244	2.226618
H	4.616982	-1.383306	1.313619
H	-5.258757	0.666074	-1.601805
H	-4.171692	1.980257	-1.230379
H	-3.613523	-0.903007	-1.080509
H	3.903973	-0.174753	3.357545
H	4.362163	1.370207	2.621235
H	5.589759	0.156602	2.976222
H	6.362329	0.195934	0.527567
H	5.134241	1.407290	0.162042
H	5.203313	-0.101562	-0.760631
H	-5.892259	1.646755	0.564680
H	-5.281697	0.017261	0.848387
H	-4.267220	1.421373	1.201233
H	0.810091	0.409615	0.207106
H	1.511896	-2.649511	-1.973764
H	0.216381	-2.087382	-3.034285
H	-0.163835	-3.105785	-1.654903
H	-0.751424	-0.265408	2.737789
H	-1.314261	1.302129	2.128202
H	-2.478629	0.148778	2.810203

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	1.925742
P2	O3	1.637077
P2	N7	1.648586
P2	O5	1.604886
O3	C10	1.363259
O4	C8	1.446000
O4	C15	1.331700
O5	C17	1.427537
O6	C15	1.213893
N7	H21	1.015736
N7	C9	1.462190
C8	H18	1.091813
C8	C11	1.513034
C8	C12	1.516304
C9	C13	1.516755
C9	H20	1.089270
C9	H19	1.089276
C10	C14	1.343079
C10	C16	1.485714
C11	H24	1.089746
C11	H23	1.091003
C11	H22	1.090238
C12	H25	1.090119
C12	H27	1.089820
C12	H26	1.091179
C13	H30	1.091749
C13	H28	1.090444
C13	H29	1.090735
C14	C15	1.463401
C14	H31	1.082347
C16	H33	1.090976
C16	H32	1.081717
C16	H34	1.092172
C17	H35	1.088203
C17	H37	1.088895
C17	H36	1.089588

Solvation input


CPCM Dielectric	-0.03019015Eh
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	-1488.51930148	Eh
Nuclear Repulsion	1605.95668609	Eh
Electronic Energy	-3094.47598757	Eh
One Electron Energy	-5237.52898971	Eh
Two Electron Energy	2143.05300214	Eh
Potential Energy	-2972.25837873	Eh
Kinetic Energy	1483.73907725	Eh
Virial Ratio	2.00322174
Dispersion correction	-0.016583151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93083	-7.48199	-1.55115
y	-1.07588	0.38677	-0.68912
z	10.23527	-8.93458	1.30069
μ [Debye]			5.43538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51930148	Eh
Final Single Point Energy	-1488.53588463
CPCM Dielectric	-0.03019015	Eh
Nuclear Repulsion	1605.95668609	Eh
Dispersion correction	-0.016583151	Eh

Report data

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