Propetamphos_CONF251_water

Title:	Propetamphos_CONF251_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394611
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_CONF251_water
S	-2.718126	-2.066891	-0.616482
P	-2.146074	-0.322280	-0.032667
O	-1.007219	-0.282329	1.133866
O	3.299766	0.580089	-0.172577
O	-1.361380	0.551615	-1.131480
O	3.116628	-1.523190	0.573316
N	-3.323926	0.578088	0.653247
C	4.709472	0.426027	-0.454931
C	-3.187773	1.977709	1.043175
C	0.247851	-0.840115	1.006443
C	5.517032	0.623010	0.812582
C	5.042717	1.451756	-1.516336
C	-3.770739	2.946655	0.033713
C	1.217772	-0.054444	0.524480
C	2.618770	-0.442947	0.334915
C	0.305951	-2.235545	1.505260
C	-1.861340	0.649515	-2.467305
H	4.881803	-0.575196	-0.855705
H	-2.133241	2.196591	1.208884
H	-3.676434	2.106411	2.009724
H	-4.265943	0.226746	0.558723
H	5.356353	1.618742	1.228517
H	6.578431	0.522965	0.584917
H	5.274343	-0.114715	1.576690
H	4.447977	1.303777	-2.418020
H	6.092129	1.356826	-1.793729
H	4.883232	2.469324	-1.156537
H	-3.681138	3.969252	0.401788
H	-3.252084	2.887831	-0.923458
H	-4.829052	2.747042	-0.138853
H	0.966278	0.959956	0.243909
H	1.315460	-2.623363	1.553326
H	-0.288992	-2.882960	0.856884
H	-0.140306	-2.286553	2.499657
H	-2.815780	1.175877	-2.496758
H	-1.126610	1.213653	-3.035856
H	-1.980902	-0.336980	-2.915174

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	1.926591
P2	O3	1.630762
P2	N7	1.633547
P2	O5	1.608362
O3	C10	1.379334
O4	C8	1.445936
O4	C15	1.329626
O5	C17	1.429676
O6	C15	1.213105
N7	H21	1.009838
N7	C9	1.459288
C8	H18	1.092138
C8	C12	1.513193
C8	C11	1.515765
C9	H19	1.089682
C9	H20	1.090674
C9	C13	1.515823
C10	C16	1.483044
C10	C14	1.338026
C11	H23	1.090141
C11	H22	1.091010
C11	H24	1.089494
C12	H26	1.089598
C12	H27	1.091025
C12	H25	1.090251
C13	H28	1.090510
C13	H29	1.090247
C13	H30	1.090711
C14	C15	1.466174
C14	H31	1.082117
C16	H34	1.091134
C16	H32	1.082507
C16	H33	1.092472
C17	H35	1.090358
C17	H37	1.089979
C17	H36	1.086890

Solvation input


CPCM Dielectric	-0.02971799Eh
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	-1488.52139020	Eh
Nuclear Repulsion	1593.52096138	Eh
Electronic Energy	-3082.04235158	Eh
One Electron Energy	-5212.72531979	Eh
Two Electron Energy	2130.68296821	Eh
Potential Energy	-2972.26879616	Eh
Kinetic Energy	1483.74740597	Eh
Virial Ratio	2.00321752
Dispersion correction	-0.016440518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.51325	-13.16282	-0.64956
y	15.85109	-13.10495	2.74613
z	-2.87406	2.45777	-0.41629
μ [Debye]			7.25036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5213902	Eh
Final Single Point Energy	-1488.53783071
CPCM Dielectric	-0.02971799	Eh
Nuclear Repulsion	1593.52096138	Eh
Dispersion correction	-0.016440518	Eh

Report data

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