Propetamphos_CONF358_octanol

Title:	Propetamphos_CONF358_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394783
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_CONF358_octanol
S	-1.866236	-0.226104	2.402938
P	-2.146094	-0.293835	0.502687
O	-0.957450	-1.017612	-0.369410
O	3.129694	-0.068653	-0.337511
O	-3.243484	-1.325168	-0.045184
O	2.597062	1.919363	0.539516
N	-2.485078	1.163083	-0.160782
C	4.544519	0.221854	-0.320894
C	-2.718115	1.436379	-1.574068
C	0.362135	-0.717525	-0.438596
C	5.164074	-0.647210	-1.394777
C	5.112632	-0.065618	1.055234
C	-1.544870	2.122457	-2.248065
C	0.869186	0.406565	0.097430
C	2.268106	0.829609	0.118893
C	1.089153	-1.791834	-1.182259
C	-4.583154	-1.229804	0.440755
H	4.696425	1.273550	-0.574076
H	-3.612454	2.056941	-1.655884
H	-2.951108	0.499109	-2.079857
H	-2.324712	1.968099	0.428294
H	4.754126	-0.421781	-2.380116
H	5.012031	-1.708679	-1.190735
H	6.238414	-0.466751	-1.435971
H	4.963847	-1.111212	1.331282
H	4.663180	0.561632	1.824943
H	6.185266	0.131316	1.057984
H	-0.661349	1.484515	-2.264444
H	-1.797945	2.374121	-3.278882
H	-1.283673	3.050173	-1.736186
H	0.216113	1.118891	0.583265
H	1.745984	-1.383717	-1.946409
H	0.377615	-2.458299	-1.665741
H	1.700370	-2.390422	-0.505724
H	-5.072801	-0.322993	0.082920
H	-5.117585	-2.096389	0.059010
H	-4.613433	-1.248397	1.531349

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	1.921942
P2	O3	1.642340
P2	O5	1.602522
P2	N7	1.636371
O3	C10	1.355044
O4	C8	1.444438
O4	C15	1.325712
O5	C17	1.428267
O6	C15	1.213548
N7	H21	1.010336
N7	C9	1.458209
C8	H18	1.092356
C8	C12	1.516285
C8	C11	1.514049
C9	H19	1.091620
C9	C13	1.517063
C9	H20	1.090222
C10	C16	1.495236
C10	C14	1.344620
C11	H23	1.091543
C11	H22	1.090765
C11	H24	1.090169
C12	H27	1.090566
C12	H26	1.089909
C12	H25	1.091607
C13	H30	1.091284
C13	H29	1.090855
C13	H28	1.089884
C14	C15	1.461644
C14	H31	1.081641
C16	H34	1.090685
C16	H32	1.087158
C16	H33	1.088217
C17	H35	1.090920
C17	H37	1.091173
C17	H36	1.087343

Solvation input


CPCM Dielectric	-0.02901931Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52897113	Eh
Nuclear Repulsion	1616.30945213	Eh
Electronic Energy	-3104.83842326	Eh
One Electron Energy	-5257.89468194	Eh
Two Electron Energy	2153.05625868	Eh
Potential Energy	-2972.26997963	Eh
Kinetic Energy	1483.74100850	Eh
Virial Ratio	2.00322695
Dispersion correction	-0.017898290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.07118	-14.88665	-0.81548
y	1.13631	-1.46876	-0.33246
z	-13.96825	11.59955	-2.36870
μ [Debye]			6.42339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52897113	Eh
Final Single Point Energy	-1488.54686942
CPCM Dielectric	-0.02901931	Eh
Nuclear Repulsion	1616.30945213	Eh
Dispersion correction	-0.017898290	Eh

Report data

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