pyrazophos_CONF274_octanol

Title:	pyrazophos_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397686
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF274_octanol
S	3.565785	0.760549	-1.786629
P	3.500734	0.233753	0.053286
O	2.128272	0.608933	0.848836
O	4.573461	0.863991	1.035725
O	3.569427	-1.314386	0.393565
O	-5.716785	0.042993	-0.590833
O	-5.066746	1.211373	1.195728
N	-1.179835	0.354604	0.399035
N	-1.806449	-1.361848	-1.106702
N	-0.107967	0.926045	0.955597
C	-0.856164	-0.668667	-0.473297
C	-3.442952	0.012500	-0.034956
C	-2.451617	0.691775	0.621916
C	-3.065309	-1.059843	-0.915826
C	0.897617	0.257023	0.432363
C	0.520656	-0.750061	-0.466127
C	-4.045536	-1.920632	-1.646101
C	-4.818152	0.479212	0.266274
C	5.127952	2.185916	0.857911
C	4.566501	-2.192789	-0.171376
C	-7.096980	0.399950	-0.395624
C	4.136358	3.278739	1.170379
C	4.001206	-3.587501	-0.218708
C	-7.769141	-0.484584	0.627300
H	-2.628636	1.502911	1.314317
H	1.130853	-1.438601	-1.023898
H	-4.786826	-2.355485	-0.976056
H	-4.583365	-1.361097	-2.411484
H	-3.505305	-2.728838	-2.134038
H	5.512032	2.279500	-0.159802
H	5.974561	2.220102	1.541368
H	5.457060	-2.145522	0.457548
H	4.837943	-1.849961	-1.172457
H	-7.178551	1.455109	-0.131738
H	-7.549343	0.265102	-1.376609
H	3.719561	3.171492	2.171821
H	3.317457	3.311975	0.450920
H	4.649589	4.240082	1.123605
H	3.135330	-3.646547	-0.879045
H	3.711272	-3.939857	0.771418
H	4.762546	-4.266897	-0.603693
H	-7.691289	-1.537506	0.354359
H	-7.356992	-0.351883	1.626950
H	-8.829290	-0.231226	0.669962

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	1.914950
P2	O5	1.586582
P2	O4	1.585285
P2	O3	1.630126
O3	C15	1.346032
O4	C19	1.444494
O5	C20	1.443921
O6	C21	1.438910
O6	C18	1.316230
O7	C18	1.209026
N8	C13	1.334462
N8	N10	1.336116
N8	C11	1.383044
N9	C14	1.308575
N9	C11	1.335943
N10	C15	1.316269
C11	C16	1.379242
C12	C18	1.483150
C12	C13	1.369540
C12	C14	1.438216
C13	H25	1.081063
C14	C17	1.495027
C15	C16	1.401286
C16	H26	1.075889
C17	H29	1.087717
C17	H28	1.090023
C17	H27	1.089756
C19	H30	1.091794
C19	H31	1.088590
C19	C22	1.508362
C20	H32	1.091272
C20	C23	1.505663
C20	H33	1.092417
C21	H34	1.090711
C21	H35	1.088645
C21	C24	1.510157
C22	H38	1.090768
C22	H36	1.090004
C22	H37	1.090562
C23	H41	1.090610
C23	H39	1.090538
C23	H40	1.090214
C24	H42	1.090506
C24	H44	1.090837
C24	H43	1.089393

Solvation input


CPCM Dielectric	-0.03042885Eh
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	-1825.71288714	Eh
Nuclear Repulsion	2439.47583005	Eh
Electronic Energy	-4265.18871720	Eh
One Electron Energy	-7355.78838165	Eh
Two Electron Energy	3090.59966445	Eh
Potential Energy	-3645.42128816	Eh
Kinetic Energy	1819.70840102	Eh
Virial Ratio	2.00329970
Dispersion correction	-0.019846454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.26250	9.65675	-0.60575
y	-7.41323	6.46766	-0.94557
z	0.19332	-0.45469	-0.26137
μ [Debye]			2.93063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71288714	Eh
Final Single Point Energy	-1825.7327336
CPCM Dielectric	-0.03042885	Eh
Nuclear Repulsion	2439.47583005	Eh
Dispersion correction	-0.019846454	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License