Propetamphos_CONF57_water

Title:	Propetamphos_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394508
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_CONF57_water
S	-1.213388	2.451221	-1.034594
P	-1.816114	0.700804	-0.511124
O	-1.074820	-0.575943	-1.221368
O	3.177630	0.106015	0.494774
O	-1.552096	0.277008	1.016575
O	2.977301	-1.920561	-0.434133
N	-3.373224	0.389539	-0.883656
C	4.535042	-0.150937	0.919755
C	-4.117346	-0.785788	-0.442180
C	0.177512	-1.076158	-1.031118
C	4.528093	-0.900606	2.237547
C	5.207380	1.200423	1.027984
C	-5.010129	-0.514262	0.752133
C	1.144346	-0.364145	-0.429969
C	2.498632	-0.841889	-0.148596
C	0.243559	-2.451028	-1.590459
C	-1.786968	1.229869	2.058441
H	5.041343	-0.744843	0.155954
H	-3.412528	-1.584213	-0.211053
H	-4.712130	-1.143522	-1.283249
H	-3.917838	1.165618	-1.231071
H	5.554179	-1.072161	2.563729
H	4.043378	-1.873235	2.156204
H	4.022349	-0.324685	3.014155
H	5.206369	1.726243	0.072995
H	6.245621	1.065361	1.330263
H	4.722020	1.831714	1.773949
H	-5.721439	0.284538	0.538567
H	-5.580713	-1.408767	1.004257
H	-4.428999	-0.228376	1.629299
H	0.942538	0.648024	-0.105016
H	-0.416868	-3.110740	-1.023653
H	1.243230	-2.864260	-1.575163
H	-0.116915	-2.444720	-2.620372
H	-1.687446	0.695384	2.999719
H	-1.051068	2.033366	2.020935
H	-2.788526	1.658116	1.999934

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	1.923866
P2	N7	1.631030
P2	O3	1.638306
P2	O5	1.607225
O3	C10	1.361890
O4	C8	1.445407
O4	C15	1.331723
O5	C17	1.431291
O6	C15	1.214162
N7	H21	1.009753
N7	C9	1.459456
C8	C12	1.513250
C8	H18	1.091997
C8	C11	1.516123
C9	H19	1.089803
C9	H20	1.090476
C9	C13	1.515642
C10	C14	1.342800
C10	C16	1.485763
C11	H23	1.089758
C11	H22	1.090265
C11	H24	1.091138
C12	H27	1.091131
C12	H26	1.089752
C12	H25	1.090180
C13	H28	1.090713
C13	H30	1.090350
C13	H29	1.090537
C14	H31	1.082038
C14	C15	1.463387
C16	H34	1.091193
C16	H33	1.081821
C16	H32	1.092086
C17	H37	1.090842
C17	H35	1.087006
C17	H36	1.090212

Solvation input


CPCM Dielectric	-0.03133034Eh
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	-1488.52307205	Eh
Nuclear Repulsion	1602.39727133	Eh
Electronic Energy	-3090.92034338	Eh
One Electron Energy	-5230.49916893	Eh
Two Electron Energy	2139.57882554	Eh
Potential Energy	-2972.26299217	Eh
Kinetic Energy	1483.73992011	Eh
Virial Ratio	2.00322371
Dispersion correction	-0.016561363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.27503	-6.23382	-1.95880
y	-6.72074	6.32307	-0.39767
z	13.51549	-12.07305	1.44243
μ [Debye]			6.26523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52307205	Eh
Final Single Point Energy	-1488.53963341
CPCM Dielectric	-0.03133034	Eh
Nuclear Repulsion	1602.39727133	Eh
Dispersion correction	-0.016561363	Eh

Report data

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