picarbutrazox_Z_CONF196_water

Title:	picarbutrazox_Z_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400831
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_CONF196_water
O	-5.904383	0.673061	0.282901
O	1.627132	-1.046806	-1.619691
O	-4.926833	-0.248184	2.103759
N	-3.861947	-0.085081	0.088658
N	-1.809140	-0.597588	-0.707350
N	4.552182	-1.569613	-1.926211
N	2.013704	0.121779	-1.050738
N	4.441295	-1.897786	0.187500
N	5.233335	-2.669256	-1.655721
N	5.161422	-2.852986	-0.395480
C	-7.176721	1.027482	0.907846
C	-7.907865	-0.213865	1.397796
C	-6.966568	2.050008	2.015359
C	-7.950044	1.661668	-0.238911
C	-4.914270	0.086828	0.938686
C	-2.612565	-0.632806	0.349446
C	-0.580974	-1.089084	-0.610993
C	3.220360	0.103179	-0.638332
C	3.777863	1.302155	0.002751
C	0.234250	-1.028589	-1.873421
C	-2.211944	-1.162649	1.575772
C	4.055883	-1.101348	-0.779779
C	-0.087231	-1.648177	0.557747
C	-0.929352	-1.672700	1.658351
C	2.946823	2.366138	0.366653
C	5.147361	1.400869	0.243232
C	3.480188	3.499942	0.951572
C	5.676683	2.539665	0.834209
C	4.847410	3.591794	1.188898
C	4.384708	-1.081571	-3.278229
H	-7.981475	-0.963739	0.608726
H	-8.923295	0.065459	1.680738
H	-7.441684	-0.669535	2.268792
H	-6.459267	1.639589	2.885990
H	-6.398871	2.908862	1.653981
H	-7.939225	2.415531	2.346358
H	-8.931322	1.977647	0.113436
H	-8.100325	0.956937	-1.057951
H	-7.436481	2.541642	-0.628889
H	-3.975337	0.250017	-0.858544
H	0.046599	-1.913657	-2.484509
H	-0.042054	-0.151331	-2.462729
H	-2.861554	-1.183410	2.433604
H	0.914222	-2.050579	0.618377
H	-0.586280	-2.094631	2.593747
H	1.880677	2.305626	0.196865
H	5.818158	0.597996	-0.032578
H	2.825650	4.315285	1.229286
H	6.741574	2.600871	1.013569
H	5.260274	4.479266	1.650092
H	4.232172	-0.007594	-3.256972
H	5.285215	-1.296316	-3.842588
H	3.534231	-1.563010	-3.751953

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	1.461169
O1	C15	1.324404
O2	C20	1.415921
O2	N7	1.356000
O3	C15	1.212347
N4	C16	1.388873
N4	H40	1.011108
N4	C15	1.363629
N5	C17	1.326365
N5	C16	1.327987
N6	C30	1.447130
N6	N9	1.321495
N6	C22	1.334126
N7	C18	1.275321
N8	N10	1.330735
N8	C22	1.310910
N9	N10	1.275592
C11	C13	1.521942
C11	C14	1.521602
C11	C12	1.521698
C12	H32	1.090494
C12	H33	1.087931
C12	H31	1.091037
C13	H34	1.088024
C13	H36	1.090518
C13	H35	1.091102
C14	H39	1.090956
C14	H37	1.089448
C14	H38	1.090897
C16	C21	1.394671
C17	C23	1.386478
C17	C20	1.503986
C18	C19	1.469469
C18	C22	1.472750
C19	C26	1.393951
C19	C25	1.398253
C20	H42	1.092341
C20	H41	1.091781
C21	C24	1.382756
C21	H43	1.076243
C23	C24	1.386037
C23	H44	1.080977
C24	H45	1.081984
C25	H46	1.081276
C25	C27	1.382794
C26	C28	1.387909
C26	H47	1.081963
C27	C29	1.390704
C27	H48	1.081818
C28	C29	1.385811
C28	H49	1.081623
C29	H50	1.082018
C30	H52	1.084218
C30	H53	1.086052
C30	H51	1.084963

Solvation input


CPCM Dielectric	-0.04737068Eh
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	-1384.99932396	Eh
Nuclear Repulsion	2743.26061212	Eh
Electronic Energy	-4128.25993608	Eh
One Electron Energy	-7336.25498071	Eh
Two Electron Energy	3207.99504462	Eh
Potential Energy	-2764.21796869	Eh
Kinetic Energy	1379.21864473	Eh
Virial Ratio	2.00419127
Dispersion correction	-0.024910175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.52047	36.24382	-1.27666
y	14.60331	-12.17713	2.42618
z	2.42012	-4.68560	-2.26549
μ [Debye]			9.03988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99932396	Eh
Final Single Point Energy	-1385.02423414
CPCM Dielectric	-0.04737068	Eh
Nuclear Repulsion	2743.26061212	Eh
Dispersion correction	-0.024910175	Eh

Report data

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