Propetamphos_CONF13_water

Title:	Propetamphos_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394676
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_CONF13_water
S	-2.852477	-0.340686	1.815103
P	-2.364087	-0.145056	-0.036626
O	-0.774343	0.139705	-0.318136
O	3.724260	0.568613	-0.146765
O	-2.538102	-1.423661	-0.985395
O	3.149538	-1.469035	0.578016
N	-3.125376	1.081057	-0.816043
C	5.133717	0.296697	0.018118
C	-3.500179	2.332332	-0.164097
C	0.337710	-0.559643	0.050995
C	5.807351	1.644294	0.161576
C	5.661314	-0.484488	-1.169678
C	-2.338493	3.270457	0.104005
C	1.484450	0.124140	-0.103397
C	2.833526	-0.375522	0.154374
C	0.158268	-1.954114	0.528374
C	-3.780609	-2.131436	-1.024906
H	5.278243	-0.278562	0.935438
H	-4.014277	2.089551	0.765158
H	-4.234677	2.814978	-0.807793
H	-2.894803	1.177542	-1.799049
H	6.876017	1.501189	0.319037
H	5.418037	2.198266	1.016160
H	5.679931	2.252887	-0.735006
H	5.537289	0.078730	-2.095904
H	5.169367	-1.449849	-1.284010
H	6.726322	-0.674070	-1.033644
H	-2.702047	4.203751	0.535279
H	-1.627444	2.835738	0.807908
H	-1.803585	3.513010	-0.814959
H	1.418459	1.140205	-0.472231
H	1.101610	-2.394261	0.824356
H	-0.276956	-2.574803	-0.255530
H	-0.517623	-1.984743	1.384430
H	-3.598165	-3.055499	-1.567124
H	-4.132076	-2.370768	-0.020757
H	-4.542762	-1.552876	-1.546240

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	1.925018
P2	N7	1.640245
P2	O3	1.639397
P2	O5	1.601647
O3	C10	1.364554
O4	C8	1.444885
O4	C15	1.332472
O5	C17	1.430500
O6	C15	1.214540
N7	H21	1.014285
N7	C9	1.459863
C8	C11	1.513400
C8	C12	1.516400
C8	H18	1.092377
C9	C13	1.517060
C9	H20	1.089394
C9	H19	1.089382
C10	C16	1.484803
C10	C14	1.344027
C11	H22	1.089642
C11	H23	1.090305
C11	H24	1.091091
C12	H25	1.091096
C12	H27	1.090270
C12	H26	1.089498
C13	H28	1.090507
C13	H29	1.090894
C13	H30	1.090621
C14	H31	1.082950
C14	C15	1.461545
C16	H33	1.090495
C16	H32	1.082233
C16	H34	1.091146
C17	H35	1.086820
C17	H37	1.089678
C17	H36	1.090470

Solvation input


CPCM Dielectric	-0.02904052Eh
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	-1488.52062037	Eh
Nuclear Repulsion	1573.92549052	Eh
Electronic Energy	-3062.44611089	Eh
One Electron Energy	-5173.50801658	Eh
Two Electron Energy	2111.06190569	Eh
Potential Energy	-2972.26162065	Eh
Kinetic Energy	1483.74100029	Eh
Virial Ratio	2.00322133
Dispersion correction	-0.015980443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09345	-14.96412	-0.87067
y	7.23081	-6.24694	0.98387
z	-6.05690	3.96425	-2.09264
μ [Debye]			6.28046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52062037	Eh
Final Single Point Energy	-1488.53660081
CPCM Dielectric	-0.02904052	Eh
Nuclear Repulsion	1573.92549052	Eh
Dispersion correction	-0.015980443	Eh

Report data

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