picarbutrazox_Z_CONF337_water

Title:	picarbutrazox_Z_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400787
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_Z_CONF337_water
O	-5.993799	0.202508	1.635690
O	1.778473	-0.218126	0.255528
O	-5.627945	-1.479888	0.167302
N	-3.924984	-0.322645	1.158309
N	-1.669552	-0.329951	1.027590
N	2.932346	-0.128458	-2.458594
N	2.831990	0.539956	0.627179
N	4.379579	-1.474738	-1.632398
N	3.112839	-1.106665	-3.329097
N	3.978041	-1.898998	-2.828156
C	-7.453627	0.138665	1.637378
C	-7.839148	1.287023	2.558768
C	-8.017977	0.384532	0.245239
C	-7.927378	-1.182440	2.224349
C	-5.235710	-0.613540	0.918762
C	-2.790678	-0.897860	0.601537
C	-0.500117	-0.769543	0.579210
C	3.801763	0.479546	-0.200935
C	5.006401	1.285735	0.049266
C	0.692867	-0.064711	1.156495
C	-2.795179	-1.951181	-0.313280
C	3.716281	-0.366715	-1.404427
C	-0.392585	-1.811998	-0.328360
C	-1.570072	-2.397314	-0.770261
C	6.160025	1.105944	-0.713659
C	5.005921	2.260262	1.052966
C	7.290781	1.873175	-0.470516
C	6.133647	3.025066	1.287273
C	7.282963	2.833787	0.528132
C	1.962532	0.922484	-2.681923
H	-8.923506	1.332087	2.653902
H	-7.499415	2.245982	2.164523
H	-7.421804	1.156225	3.558263
H	-7.857165	-0.448144	-0.435468
H	-9.094887	0.535148	0.326034
H	-7.593584	1.286173	-0.198675
H	-7.714481	-2.033956	1.581322
H	-9.007893	-1.140469	2.362735
H	-7.477355	-1.362980	3.201379
H	-3.730194	0.429961	1.804860
H	0.460962	0.992056	1.302354
H	0.946518	-0.493659	2.131689
H	-3.706187	-2.408620	-0.658984
H	0.564536	-2.167730	-0.680988
H	-1.534497	-3.213896	-1.479306
H	6.196190	0.363386	-1.498765
H	4.116889	2.428508	1.645138
H	8.178193	1.716320	-1.069043
H	6.114368	3.779469	2.062729
H	8.162940	3.435373	0.712824
H	0.966731	0.579385	-2.410286
H	2.227089	1.790348	-2.085145
H	1.978609	1.200617	-3.731591

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.461224
O1	C15	1.324620
O2	N7	1.350078
O2	C20	1.419091
O3	C15	1.212064
N4	H40	1.011132
N4	C15	1.363820
N4	C16	1.388351
N5	C17	1.327352
N5	C16	1.327014
N6	C30	1.447375
N6	C22	1.335136
N6	N9	1.321833
N7	C18	1.276668
N8	C22	1.311354
N8	N10	1.330814
N9	N10	1.275660
C11	C12	1.521944
C11	C13	1.522167
C11	C14	1.521280
C12	H32	1.091077
C12	H31	1.089456
C12	H33	1.090997
C13	H34	1.087461
C13	H35	1.090389
C13	H36	1.090929
C14	H39	1.090735
C14	H38	1.090149
C14	H37	1.088066
C16	C21	1.395133
C17	C23	1.386347
C17	C20	1.501085
C18	C22	1.473722
C18	C19	1.470950
C19	C25	1.394714
C19	C26	1.398970
C20	H41	1.091701
C20	H42	1.095143
C21	C24	1.381576
C21	H43	1.076428
C23	C24	1.387208
C23	H44	1.080265
C24	H45	1.082043
C25	C27	1.387938
C25	H46	1.081245
C26	H47	1.081366
C26	C28	1.382603
C27	C29	1.385689
C27	H48	1.081822
C28	C29	1.390615
C28	H49	1.082048
C29	H50	1.081839
C30	H53	1.086011
C30	H52	1.085966
C30	H51	1.087715

Solvation input


CPCM Dielectric	-0.04482910Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99698098	Eh
Nuclear Repulsion	2711.33347717	Eh
Electronic Energy	-4096.33045815	Eh
One Electron Energy	-7271.76050884	Eh
Two Electron Energy	3175.43005069	Eh
Potential Energy	-2764.19967944	Eh
Kinetic Energy	1379.20269846	Eh
Virial Ratio	2.00420118
Dispersion correction	-0.024790620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.83601	37.26841	-1.56760
y	10.04546	-6.91229	3.13317
z	9.93515	-8.82703	1.10812
μ [Debye]			9.33986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99698098	Eh
Final Single Point Energy	-1385.0217716
CPCM Dielectric	-0.0448291	Eh
Nuclear Repulsion	2711.33347717	Eh
Dispersion correction	-0.024790620	Eh

Report data

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