Propetamphos_CONF74_water

Title:	Propetamphos_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394489
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_CONF74_water
S	-1.813473	2.130161	0.026400
P	-2.014939	0.225913	0.237111
O	-1.068163	-0.669019	-0.752924
O	3.276021	-0.880703	0.710621
O	-1.546218	-0.392420	1.639864
O	3.162652	0.166827	-1.264468
N	-3.535045	-0.351807	0.006393
C	4.713047	-0.732550	0.784752
C	-4.415492	0.168614	-1.038525
C	0.232082	-0.328262	-1.063017
C	5.205763	-1.847082	1.680850
C	5.063554	0.640079	1.322344
C	-4.003607	-0.199276	-2.450767
C	1.182641	-0.640052	-0.174214
C	2.618127	-0.392163	-0.335934
C	0.336936	0.295187	-2.403483
C	-2.006982	0.178831	2.868390
H	5.134638	-0.861859	-0.214168
H	-4.467298	1.251339	-0.928310
H	-5.413188	-0.213228	-0.825391
H	-3.638453	-1.349244	0.167327
H	4.941667	-2.827245	1.283042
H	4.802022	-1.760159	2.690807
H	6.292419	-1.801444	1.750332
H	6.147029	0.734886	1.397465
H	4.645126	0.790114	2.318789
H	4.708600	1.440807	0.674151
H	-4.758593	0.141287	-3.160430
H	-3.057439	0.266624	-2.729764
H	-3.900114	-1.278968	-2.566331
H	0.888692	-1.131150	0.743985
H	-0.145519	-0.346413	-3.143295
H	1.359645	0.474262	-2.710177
H	-0.203156	1.245022	-2.403695
H	-1.768338	1.241530	2.922123
H	-3.081957	0.043055	2.986698
H	-1.490424	-0.344150	3.669080

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	1.926434
P2	N7	1.642472
P2	O5	1.603044
P2	O3	1.636294
O3	C10	1.379460
O4	C15	1.329200
O4	C8	1.446544
O5	C17	1.431051
O6	C15	1.212911
N7	H21	1.015615
N7	C9	1.462149
C8	C11	1.512595
C8	H18	1.091925
C8	C12	1.515246
C9	H19	1.089552
C9	C13	1.516384
C9	H20	1.089324
C10	C16	1.482070
C10	C14	1.338188
C11	H24	1.089831
C11	H23	1.091135
C11	H22	1.090283
C12	H27	1.089638
C12	H25	1.090206
C12	H26	1.091098
C13	H28	1.090692
C13	H30	1.090780
C13	H29	1.090934
C14	C15	1.465682
C14	H31	1.081976
C16	H32	1.091666
C16	H33	1.082618
C16	H34	1.092651
C17	H35	1.090490
C17	H36	1.089956
C17	H37	1.086943

Solvation input


CPCM Dielectric	-0.02975796Eh
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	-1488.52154346	Eh
Nuclear Repulsion	1600.53801003	Eh
Electronic Energy	-3089.05955349	Eh
One Electron Energy	-5227.02970204	Eh
Two Electron Energy	2137.97014855	Eh
Potential Energy	-2972.26802536	Eh
Kinetic Energy	1483.74648190	Eh
Virial Ratio	2.00321825
Dispersion correction	-0.016578765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.11029	-9.40375	-1.29347
y	-4.52361	2.74624	-1.77737
z	1.22511	-0.24544	0.97966
μ [Debye]			6.11715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52154346	Eh
Final Single Point Energy	-1488.53812222
CPCM Dielectric	-0.02975796	Eh
Nuclear Repulsion	1600.53801003	Eh
Dispersion correction	-0.016578765	Eh

Report data

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