Propetamphos_CONF163_water

Title:	Propetamphos_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394658
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_CONF163_water
S	-1.119067	1.905925	0.043753
P	-2.043171	0.227074	-0.113104
O	-1.098096	-1.085446	-0.358187
O	3.231750	-0.474333	0.985622
O	-2.823650	-0.265194	1.203200
O	3.165205	-1.066474	-1.172693
N	-3.136690	0.127496	-1.338044
C	4.674962	-0.372851	0.985411
C	-3.992332	1.254929	-1.703438
C	0.201779	-1.059508	-0.804017
C	5.107635	-0.547142	2.424871
C	5.104878	0.964015	0.414502
C	-5.121725	1.525474	-0.728599
C	1.151112	-0.838736	0.112913
C	2.596113	-0.813961	-0.131711
C	0.315114	-1.309336	-2.260821
C	-2.121896	-0.407743	2.441204
H	5.086110	-1.186190	0.383489
H	-4.392734	1.039844	-2.693662
H	-3.360821	2.135904	-1.809604
H	-3.594772	-0.773468	-1.422784
H	4.788409	-1.508954	2.827076
H	4.710695	0.245795	3.060672
H	6.194944	-0.508493	2.483710
H	6.192356	1.036185	0.444784
H	4.698838	1.790041	1.000711
H	4.797110	1.091538	-0.622956
H	-5.750265	0.644351	-0.596825
H	-4.743858	1.823451	0.249759
H	-5.753220	2.333272	-1.099186
H	0.838745	-0.657627	1.133972
H	-0.249834	-2.203030	-2.530576
H	1.339656	-1.430984	-2.589074
H	-0.126956	-0.473502	-2.809059
H	-1.604376	0.514078	2.710121
H	-2.864244	-0.634796	3.202099
H	-1.401367	-1.224903	2.394944

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	1.922788
P2	O5	1.607523
P2	O3	1.635830
P2	N7	1.645046
O3	C10	1.374450
O4	C8	1.446776
O4	C15	1.329592
O5	C17	1.430186
O6	C15	1.212960
N7	H21	1.014276
N7	C9	1.461760
C8	C11	1.513152
C8	C12	1.515908
C8	H18	1.092187
C9	C13	1.516257
C9	H20	1.089125
C9	H19	1.089554
C10	C16	1.482409
C10	C14	1.338183
C11	H23	1.091125
C11	H24	1.089586
C11	H22	1.090301
C12	H25	1.090291
C12	H27	1.089634
C12	H26	1.091251
C13	H29	1.090302
C13	H28	1.090323
C13	H30	1.090256
C14	C15	1.465770
C14	H31	1.083021
C16	H34	1.092982
C16	H33	1.082698
C16	H32	1.091157
C17	H35	1.090824
C17	H37	1.090437
C17	H36	1.087012

Solvation input


CPCM Dielectric	-0.03015530Eh
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	-1488.52013774	Eh
Nuclear Repulsion	1597.44376730	Eh
Electronic Energy	-3085.96390504	Eh
One Electron Energy	-5220.71349545	Eh
Two Electron Energy	2134.74959041	Eh
Potential Energy	-2972.26284346	Eh
Kinetic Energy	1483.74270572	Eh
Virial Ratio	2.00321985
Dispersion correction	-0.016534072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.61253	-7.88209	-1.26956
y	1.21456	-2.16294	-0.94837
z	3.43441	-2.84148	0.59293
μ [Debye]			4.30064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52013774	Eh
Final Single Point Energy	-1488.53667181
CPCM Dielectric	-0.0301553	Eh
Nuclear Repulsion	1597.4437673	Eh
Dispersion correction	-0.016534072	Eh

Report data

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