picarbutrazox_E_CONF76_gas

Title:	picarbutrazox_E_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401419
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_E_CONF76_gas
O	-5.089513	-0.231604	0.246735
O	1.755619	-1.622445	-1.078782
O	-4.225853	-0.038612	2.331598
N	-3.034196	-0.895934	0.579251
N	-0.969060	-1.759245	0.287529
N	1.454990	0.953445	-2.421050
N	2.668908	-0.998504	-0.299388
N	3.427457	0.709637	-3.215964
N	1.430887	1.346053	-3.686462
N	2.608456	1.196733	-4.146223
C	-6.414811	0.278282	0.549446
C	-7.129810	0.180856	-0.792606
C	-7.115845	-0.601849	1.577405
C	-6.347405	1.731603	1.001918
C	-4.143371	-0.351460	1.171989
C	-1.828312	-1.255754	1.161384
C	0.222947	-2.168363	0.704479
C	3.150263	0.057351	-0.825812
C	4.153899	0.813816	-0.054738
C	1.151615	-2.685434	-0.358324
C	-1.530663	-1.125693	2.521241
C	2.700314	0.551468	-2.138983
C	0.614721	-2.088988	2.029773
C	-0.287748	-1.556096	2.940031
C	4.210480	0.670068	1.333395
C	5.054121	1.670658	-0.683799
C	5.146508	1.368891	2.072134
C	5.993648	2.365973	0.063071
C	6.042795	2.220763	1.439620
C	0.264331	0.976426	-1.606864
H	-8.153870	0.540573	-0.696426
H	-7.169312	-0.849590	-1.147425
H	-6.633425	0.785063	-1.552600
H	-7.100420	-1.648969	1.271466
H	-6.672258	-0.521533	2.566646
H	-8.160893	-0.299457	1.654463
H	-7.359006	2.132955	1.073270
H	-5.803456	2.341212	0.279022
H	-5.876328	1.841699	1.975631
H	-3.087711	-1.113645	-0.404187
H	1.922001	-3.331036	0.070672
H	0.592057	-3.249095	-1.103976
H	-2.243132	-0.712219	3.215103
H	1.595390	-2.425822	2.334892
H	-0.023000	-1.474468	3.986011
H	3.507882	0.015380	1.830660
H	5.039200	1.780522	-1.759548
H	5.173199	1.254479	3.147716
H	6.691526	3.022455	-0.439106
H	6.773288	2.768931	2.019695
H	-0.342839	1.823628	-1.911218
H	-0.300347	0.054496	-1.720801
H	0.538864	1.090548	-0.561453

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	1.451906
O1	C15	1.328776
O2	N7	1.353091
O2	C20	1.419093
O3	C15	1.203898
N4	C16	1.386544
N4	H40	1.008669
N4	C15	1.370423
N5	C17	1.327443
N5	C16	1.324930
N6	C30	1.442600
N6	N9	1.325138
N6	C22	1.338648
N7	C18	1.274227
N8	C22	1.309062
N8	N10	1.331693
N9	N10	1.272928
C11	C14	1.523620
C11	C12	1.523752
C11	C13	1.524067
C12	H31	1.089654
C12	H33	1.090438
C12	H32	1.090539
C13	H36	1.090644
C13	H34	1.091007
C13	H35	1.087114
C14	H38	1.090909
C14	H39	1.087268
C14	H37	1.090647
C16	C21	1.398114
C17	C23	1.384266
C17	C20	1.503109
C18	C22	1.473439
C18	C19	1.474476
C19	C25	1.396703
C19	C26	1.392945
C20	H42	1.089411
C20	H41	1.092856
C21	C24	1.380387
C21	H43	1.077041
C23	H44	1.080864
C23	C24	1.388162
C24	H45	1.082048
C25	H46	1.081449
C25	C27	1.382113
C26	H47	1.081447
C26	C28	1.387079
C27	H48	1.081979
C27	C29	1.388917
C28	H49	1.081750
C28	C29	1.385059
C29	H50	1.081940
C30	H53	1.086865
C30	H51	1.085835
C30	H52	1.087105

Total SCF energy

	Value	Units
Total Energy	-1384.97174108	Eh
Nuclear Repulsion	2820.23758657	Eh
Electronic Energy	-4205.20932765	Eh
One Electron Energy	-7489.02756566	Eh
Two Electron Energy	3283.81823802	Eh
Potential Energy	-2764.27320938	Eh
Kinetic Energy	1379.30146830	Eh
Virial Ratio	2.00411097
Dispersion correction	-0.026373011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.59827	32.99275	-1.60552
y	3.88455	-4.21553	-0.33098
z	13.05272	-11.03394	2.01878
μ [Debye]			6.61000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97174108	Eh
Final Single Point Energy	-1384.99811409
Nuclear Repulsion	2820.23758657	Eh
Dispersion correction	-0.026373011	Eh

Report data

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