Propetamphos_CONF61_water

Title:	Propetamphos_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394499
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_CONF61_water
S	-1.534525	-0.527996	2.380220
P	-2.062054	-0.284758	0.547353
O	-1.250713	-1.199440	-0.551843
O	2.961336	0.525130	0.325872
O	-3.467778	-0.904700	0.096890
O	3.045645	-1.120515	-1.188753
N	-2.054869	1.275304	0.054223
C	4.392517	0.717578	0.293126
C	-2.353860	1.724702	-1.302386
C	0.077995	-1.235891	-0.825084
C	4.769036	1.303814	1.636662
C	4.769341	1.626452	-0.860273
C	-1.114950	2.120587	-2.082552
C	0.959729	-0.428327	-0.211090
C	2.404412	-0.411881	-0.439844
C	0.334212	-2.267381	-1.864502
C	-4.653827	-0.554176	0.813631
H	4.879190	-0.252869	0.174410
H	-3.041104	2.569399	-1.237707
H	-2.893085	0.934220	-1.823487
H	-1.516516	1.916363	0.621298
H	4.493513	0.638199	2.455052
H	4.291805	2.271364	1.800193
H	5.847559	1.452561	1.679165
H	5.848655	1.780208	-0.863302
H	4.292480	2.602957	-0.762707
H	4.495927	1.201899	-1.825984
H	-0.559852	2.904307	-1.564881
H	-0.446093	1.273475	-2.232085
H	-1.396003	2.505958	-3.062847
H	0.615988	0.277216	0.532791
H	1.370417	-2.303811	-2.173058
H	-0.286157	-2.068622	-2.739971
H	0.049135	-3.250456	-1.484191
H	-4.518413	-0.676466	1.888946
H	-4.953180	0.472066	0.601160
H	-5.434012	-1.231171	0.476733

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	1.922720
P2	O3	1.644126
P2	O5	1.601032
P2	N7	1.636161
O3	C10	1.357002
O4	C15	1.332094
O4	C8	1.444433
O5	C17	1.429439
O6	C15	1.214169
N7	C9	1.460049
N7	H21	1.011116
C8	C11	1.513449
C8	C12	1.516040
C8	H18	1.092113
C9	H20	1.089574
C9	H19	1.090872
C9	C13	1.516668
C10	C16	1.486610
C10	C14	1.344099
C11	H22	1.090284
C11	H24	1.089561
C11	H23	1.091167
C12	H25	1.090215
C12	H26	1.091090
C12	H27	1.089770
C13	H28	1.091024
C13	H30	1.090174
C13	H29	1.089646
C14	C15	1.462774
C14	H31	1.081345
C16	H34	1.091944
C16	H32	1.081783
C16	H33	1.091242
C17	H35	1.090685
C17	H36	1.089921
C17	H37	1.086513

Solvation input


CPCM Dielectric	-0.03199141Eh
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	-1488.52320997	Eh
Nuclear Repulsion	1615.97161356	Eh
Electronic Energy	-3104.49482354	Eh
One Electron Energy	-5257.33680719	Eh
Two Electron Energy	2152.84198366	Eh
Potential Energy	-2972.27389059	Eh
Kinetic Energy	1483.75068062	Eh
Virial Ratio	2.00321653
Dispersion correction	-0.017225920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.02053	-13.17475	-1.15422
y	12.88036	-10.80508	2.07527
z	-9.85632	8.79863	-1.05770
μ [Debye]			6.60755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52320997	Eh
Final Single Point Energy	-1488.54043589
CPCM Dielectric	-0.03199141	Eh
Nuclear Repulsion	1615.97161356	Eh
Dispersion correction	-0.017225920	Eh

Report data

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