Propetamphos_CONF73_octanol

Title:	Propetamphos_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394721
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_CONF73_octanol
S	-2.460582	-1.728736	0.237716
P	-2.026822	0.025991	-0.424111
O	-0.932835	0.846850	0.468468
O	3.450392	-0.098834	-0.521460
O	-1.289506	0.098531	-1.845346
O	2.957691	-0.728021	1.568764
N	-3.295748	1.059053	-0.569673
C	4.832420	-0.499642	-0.387113
C	-4.372945	1.135481	0.412645
C	0.232974	0.306120	0.963201
C	5.622512	0.572384	0.337997
C	5.339633	-0.733755	-1.793920
C	-3.988581	1.831704	1.705956
C	1.288696	0.241931	0.143022
C	2.623488	-0.248557	0.508492
C	0.117919	-0.053905	2.397106
C	-1.820351	-0.615633	-2.964020
H	4.876407	-1.436490	0.173661
H	-4.719048	0.121624	0.614544
H	-5.201758	1.657466	-0.066153
H	-3.071915	1.948132	-1.004316
H	5.265837	0.733277	1.354989
H	5.581472	1.522324	-0.197975
H	6.669041	0.271869	0.403237
H	6.374484	-1.074635	-1.756294
H	5.311304	0.180253	-2.389792
H	4.758590	-1.500436	-2.307884
H	-4.862716	1.941708	2.349326
H	-3.240685	1.264565	2.262016
H	-3.587381	2.828698	1.516967
H	1.176183	0.597530	-0.873023
H	1.052797	-0.394683	2.824330
H	-0.631259	-0.840445	2.516952
H	-0.233176	0.811028	2.964085
H	-1.850389	-1.688286	-2.768455
H	-2.822369	-0.266669	-3.217851
H	-1.154361	-0.425285	-3.802517

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	1.924897
P2	O3	1.633191
P2	O5	1.602749
P2	N7	1.642735
O3	C10	1.377048
O4	C8	1.445233
O4	C15	1.329281
O5	C17	1.429426
O6	C15	1.210683
N7	H21	1.014632
N7	C9	1.459844
C8	H18	1.092743
C8	C12	1.513664
C8	C11	1.516334
C9	H20	1.090251
C9	C13	1.518261
C9	H19	1.090164
C10	C16	1.482882
C10	C14	1.338418
C11	H22	1.089668
C11	H24	1.090774
C11	H23	1.091484
C12	H25	1.090198
C12	H27	1.090674
C12	H26	1.091456
C13	H30	1.091181
C13	H29	1.090962
C13	H28	1.090934
C14	H31	1.082339
C14	C15	1.468270
C16	H34	1.092173
C16	H32	1.082888
C16	H33	1.092829
C17	H37	1.087590
C17	H36	1.090984
C17	H35	1.090749

Solvation input


CPCM Dielectric	-0.02444758Eh
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	-1488.53031922	Eh
Nuclear Repulsion	1593.91490757	Eh
Electronic Energy	-3082.44522679	Eh
One Electron Energy	-5213.62577944	Eh
Two Electron Energy	2131.18055265	Eh
Potential Energy	-2972.26993671	Eh
Kinetic Energy	1483.73961749	Eh
Virial Ratio	2.00322880
Dispersion correction	-0.016393512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.53885	-11.07065	-0.53180
y	6.42977	-4.64311	1.78666
z	-0.68036	-0.78803	-1.46839
μ [Debye]			6.03169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53031922	Eh
Final Single Point Energy	-1488.54671273
CPCM Dielectric	-0.02444758	Eh
Nuclear Repulsion	1593.91490757	Eh
Dispersion correction	-0.016393512	Eh

Report data

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