Propetamphos_CONF583_water

Title:	Propetamphos_CONF583_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394504
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_CONF583_water
S	-3.728614	-0.352176	1.366771
P	-2.166357	-0.348333	0.246649
O	-0.979098	-1.181576	1.004425
O	3.167762	0.604776	0.125553
O	-2.211723	-1.187939	-1.120149
O	3.012385	-1.481937	-0.667340
N	-1.654460	1.134886	-0.237905
C	4.533803	0.744531	-0.329989
C	-1.602505	2.300226	0.638739
C	0.262185	-1.435684	0.458287
C	5.152184	1.828071	0.525938
C	4.561940	1.090470	-1.805743
C	-1.908609	3.570699	-0.126620
C	1.148965	-0.432914	0.420522
C	2.515798	-0.530435	-0.102193
C	0.417557	-2.857248	0.062039
C	-3.217820	-0.901165	-2.097521
H	5.060652	-0.196467	-0.157314
H	-0.622430	2.373010	1.117676
H	-2.333890	2.159149	1.434045
H	-0.953711	1.138760	-0.971938
H	5.113637	1.573957	1.585412
H	4.654576	2.787997	0.379550
H	6.200080	1.950333	0.253327
H	4.036592	2.026910	-1.999523
H	4.118894	0.310581	-2.424018
H	5.595995	1.215490	-2.127837
H	-2.911473	3.541948	-0.552666
H	-1.847463	4.431878	0.538796
H	-1.196853	3.728072	-0.938425
H	0.863250	0.530549	0.824150
H	1.442120	-3.119243	-0.170436
H	-0.201841	-3.075429	-0.810294
H	0.065993	-3.499343	0.871158
H	-3.171406	-1.694518	-2.838799
H	-4.211266	-0.892005	-1.647147
H	-3.033064	0.055991	-2.584166

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	1.922325
P2	N7	1.642184
P2	O5	1.604722
P2	O3	1.636491
O3	C10	1.379718
O4	C8	1.446761
O4	C15	1.328770
O5	C17	1.431687
O6	C15	1.212990
N7	H21	1.014824
N7	C9	1.459185
C8	C12	1.516020
C8	C11	1.512966
C8	H18	1.092183
C9	H19	1.093264
C9	H20	1.089651
C9	C13	1.514456
C10	C16	1.483913
C10	C14	1.339161
C11	H24	1.089656
C11	H22	1.090204
C11	H23	1.091101
C12	H27	1.090250
C12	H25	1.091083
C12	H26	1.089395
C13	H29	1.090021
C13	H30	1.091050
C13	H28	1.089990
C14	C15	1.466620
C14	H31	1.082963
C16	H34	1.091126
C16	H32	1.082781
C16	H33	1.091889
C17	H35	1.086764
C17	H36	1.090805
C17	H37	1.089544

Solvation input


CPCM Dielectric	-0.03316690Eh
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	-1488.52031084	Eh
Nuclear Repulsion	1598.64233077	Eh
Electronic Energy	-3087.16264161	Eh
One Electron Energy	-5222.09453067	Eh
Two Electron Energy	2134.93188906	Eh
Potential Energy	-2972.25365216	Eh
Kinetic Energy	1483.73334132	Eh
Virial Ratio	2.00322630
Dispersion correction	-0.016434965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.88802	-16.54523	1.34279
y	14.81218	-13.00624	1.80594
z	-9.79416	8.15608	-1.63808
μ [Debye]			7.07506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52031084	Eh
Final Single Point Energy	-1488.5367458
CPCM Dielectric	-0.0331669	Eh
Nuclear Repulsion	1598.64233077	Eh
Dispersion correction	-0.016434965	Eh

Report data

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