Propetamphos_CONF135_octanol

Title:	Propetamphos_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394884
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_CONF135_octanol
S	-2.073502	-0.795066	2.200922
P	-2.102846	-0.093967	0.407543
O	-1.121878	-0.865995	-0.651810
O	3.200733	0.644370	-0.496746
O	-3.462250	-0.254335	-0.422842
O	3.105246	-1.511555	0.097160
N	-1.727827	1.492268	0.307901
C	4.631757	0.706092	-0.319202
C	-1.774922	2.307516	-0.900238
C	0.169959	-1.228604	-0.359394
C	4.962002	0.936265	1.142831
C	5.115188	1.834278	-1.205101
C	-3.065142	3.093863	-1.042576
C	1.117083	-0.288608	-0.465846
C	2.554292	-0.490328	-0.248481
C	0.288702	-2.667330	-0.020805
C	-4.069351	-1.535663	-0.602315
H	5.074331	-0.234323	-0.656260
H	-1.623735	1.662744	-1.766241
H	-0.922492	2.988427	-0.875423
H	-1.753008	1.995588	1.183589
H	6.043425	1.002175	1.267696
H	4.609074	0.123789	1.778018
H	4.526147	1.870135	1.502271
H	4.866737	1.656530	-2.252109
H	6.199553	1.917930	-1.132501
H	4.685520	2.791886	-0.905406
H	-3.024319	3.729107	-1.928310
H	-3.927935	2.435335	-1.140393
H	-3.228401	3.740767	-0.179050
H	0.818708	0.711195	-0.755363
H	1.315347	-2.987642	0.107341
H	-0.173714	-3.269235	-0.805818
H	-0.260928	-2.869845	0.901752
H	-5.079404	-1.360184	-0.964901
H	-3.525572	-2.131003	-1.336515
H	-4.123055	-2.085213	0.339049

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	1.925775
P2	N7	1.633006
P2	O5	1.601011
P2	O3	1.637240
O3	C10	1.373257
O4	C8	1.443316
O4	C15	1.329308
O5	C17	1.429190
O6	C15	1.210753
N7	C9	1.458234
N7	H21	1.010344
C8	C11	1.516437
C8	C12	1.513713
C8	H18	1.092639
C9	H20	1.091280
C9	H19	1.090206
C9	C13	1.517653
C10	C14	1.338644
C10	C16	1.482793
C11	H22	1.090601
C11	H24	1.091458
C11	H23	1.090017
C12	H26	1.090007
C12	H27	1.091533
C12	H25	1.090664
C13	H28	1.090746
C13	H29	1.089789
C13	H30	1.091245
C14	C15	1.467484
C14	H31	1.082799
C16	H33	1.091954
C16	H32	1.083061
C16	H34	1.092802
C17	H36	1.090493
C17	H35	1.087414
C17	H37	1.091355

Solvation input


CPCM Dielectric	-0.02421202Eh
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	-1488.53175638	Eh
Nuclear Repulsion	1599.32842336	Eh
Electronic Energy	-3087.86017973	Eh
One Electron Energy	-5224.12970428	Eh
Two Electron Energy	2136.26952455	Eh
Potential Energy	-2972.28088823	Eh
Kinetic Energy	1483.74913186	Eh
Virial Ratio	2.00322334
Dispersion correction	-0.016645441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.70162	-12.03979	-0.33817
y	10.76337	-9.23816	1.52522
z	-8.10054	6.51609	-1.58445
μ [Debye]			5.65578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53175638	Eh
Final Single Point Energy	-1488.54840182
CPCM Dielectric	-0.02421202	Eh
Nuclear Repulsion	1599.32842336	Eh
Dispersion correction	-0.016645441	Eh

Report data

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