Coumaphos_CONF47_water

Title:	Coumaphos_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385481
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Coumaphos_CONF47_water
Cl	5.866713	-0.114807	0.089142
S	-2.645377	0.241961	2.219876
P	-3.095621	-0.206386	0.415328
O	-2.104041	0.413219	-0.726542
O	2.146540	-1.237942	0.551531
O	-3.123790	-1.766694	0.143257
O	-4.489543	0.293589	-0.157878
O	4.050050	-2.135647	1.152043
C	2.026751	0.823388	-0.651804
C	1.412056	-0.270738	-0.050279
C	3.470522	0.917619	-0.630490
C	-0.746353	0.513526	-0.646090
C	0.038030	-0.448047	-0.036062
C	1.196270	1.774339	-1.257360
C	-0.172217	1.629196	-1.253812
C	4.149690	-0.079704	-0.018718
C	4.122975	2.087571	-1.278230
C	3.495381	-1.218005	0.602810
C	-3.376448	-2.368723	-1.153765
C	-5.093229	1.546783	0.236042
C	-2.095023	-2.825601	-1.800618
C	-4.339717	2.752068	-0.268741
H	-0.376042	-1.334291	0.425756
H	1.626199	2.643017	-1.735561
H	-0.803916	2.370711	-1.723949
H	3.849954	2.134959	-2.333249
H	5.205442	2.055798	-1.210619
H	3.780924	3.014581	-0.816227
H	-3.920325	-1.680579	-1.801497
H	-4.031185	-3.213667	-0.949294
H	-5.185817	1.567621	1.323098
H	-6.094571	1.508937	-0.187374
H	-1.455629	-1.992323	-2.087719
H	-1.532314	-3.493105	-1.148725
H	-2.343310	-3.378255	-2.707305
H	-3.366406	2.863015	0.209530
H	-4.920857	3.644385	-0.034650
H	-4.200524	2.718741	-1.348992

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.720766
S2	P3	1.913146
P3	O6	1.584101
P3	O7	1.587942
P3	O4	1.634322
O4	C12	1.363763
O5	C18	1.349963
O5	C10	1.355406
O6	C19	1.452082
O7	C20	1.445720
O8	C18	1.204733
C9	C11	1.447000
C9	C14	1.400252
C9	C10	1.391687
C10	C13	1.385492
C11	C17	1.487968
C11	C16	1.352844
C12	C13	1.382756
C12	C15	1.394158
C13	H23	1.081739
C14	C15	1.376167
C14	H24	1.080794
C15	H25	1.081627
C16	C18	1.452634
C17	H26	1.090803
C17	H28	1.090776
C17	H27	1.085042
C19	H30	1.088310
C19	C21	1.506389
C19	H29	1.090367
C20	H31	1.091191
C20	C22	1.508409
C20	H32	1.087842
C21	H33	1.088854
C21	H35	1.090483
C21	H34	1.089572
C22	H38	1.089692
C22	H37	1.090299
C22	H36	1.090132

Solvation input


CPCM Dielectric	-0.03986859Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.24459962	Eh
Nuclear Repulsion	2330.88043454	Eh
Electronic Energy	-4450.12503416	Eh
One Electron Energy	-7549.05427341	Eh
Two Electron Energy	3098.92923924	Eh
Potential Energy	-4232.49452041	Eh
Kinetic Energy	2113.24992079	Eh
Virial Ratio	2.00283671
Dispersion correction	-0.019733184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.24572	24.96651	-2.27921
y	9.32718	-6.64355	2.68363
z	-15.23797	11.68137	-3.55660
μ [Debye]			12.72070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24459962	Eh
Final Single Point Energy	-2119.26433281
CPCM Dielectric	-0.03986859	Eh
Nuclear Repulsion	2330.88043454	Eh
Dispersion correction	-0.019733184	Eh

Report data

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